2-cyano-3-[1-[(6-ni...

2-cyano-3-[1-[(6-nitrobenzo[1,3]dioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide 53413-70-0

2-cyano-3-[1-[(6-nitrobenzo[1,3]dioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide 53413-70-0

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1 Gram

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  • Min.Order :1 Gram
  • Purity: 99%
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Keywords

2-cyano-3-[1-[(6-nitrobenzo[1,3]dioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide 53413-70-0 C16H12N4O5

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

Identification and Related Records
【Name】
2-cyano-3-{1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-pyrrol-2-yl}prop-2-enamide
【CAS Registry number】
53413-70-0
【Synonyms】
AC1L7I1H
2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide
【Molecular Formula】
C16H12N4O5 (Products with the same molecular formula)
【Molecular Weight】
340.2903
【Inchi】
InChI=1/C16H12N4O5/c17-7-10(16(18)21)4-12-2-1-3-19(12)8-11-5-14-15(25-9-24-14)6-13(11)20(22)23/h1-6H,8-9H2,(H2,18,21)
【Canonical SMILES】
C1OC2=C(O1)C=C(C(=C2)CN3C=CC=C3C=C(C#N)C(=O)N)[N+](=O)[O-]
【MOL File】
53413-70-0.mol
Chemical and Physical Properties
【Density】
1.51g/cm3
【Boiling Point】
620.5°C at 760 mmHg
【Refractive Index】
1.688
【Flash Point】
329.1°C
【Computed Properties】
Molecular Weight:340.29028 [g/mol]
Molecular Formula:C16H12N4O5
XLogP3-AA:1.2
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:340.08077
MonoIsotopic Mass:340.08077
Topological Polar Surface Area:136
Heavy Atom Count:25
Formal Charge:0
Complexity:622
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:5.6
Conformer Sampling RMSD:0.8
CID Conformer Count:53

 

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