4-Hexenoic acid,4-m...

4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI)(CAS No. 54719-40-3)

4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI)(CAS No. 54719-40-3)

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4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI) 54719-40-3 98%

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  • Appearance:Solid
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Identification and Related Records
【Name】
4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI)
【Iupac name】
4-methyl-6-(5-nitro-2-oxopyridin-1-yl)hex-4-enoic acid
【CAS Registry number】
54719-40-3
【Synonyms】
NSC 173106
【Molecular Formula】
C12H14 N2 O5 (Products with the same molecular formula)
【Molecular Weight】
266.25
【Inchi】
InChI=1/C12H14N2O5/c1-9(2-5-12(16)17)6-7-13-8-10(14(18)19)3-4-11(13)15/h3-4,6,8H,2,5,7H2,1H3,(H,16,17)
【Canonical SMILES】
CC(=CCN1C=C(C=CC1=O)[N+](=O)[O-])CCC(=O)O
Chemical and Physical Properties
【Density】
1.34g/cm3
【Boiling Point】
489.5°C at 760 mmHg
【Refractive Index】
1.586
【Flash Point】
249.8°C
【Computed Properties】
Molecular Weight:266.24996 [g/mol]
Molecular Formula:C12H14N2O5
XLogP3-AA:0.8
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:5
Exact Mass:266.090272
MonoIsotopic Mass:266.090272
Topological Polar Surface Area:103
Heavy Atom Count:19
Formal Charge:0
Complexity:485
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:5
Feature 3D Anion Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:102

 

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