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4-(2-pyridin-4-ylethenyl)cinnoline 5387-91-7 98%
【Name】
4-[2-(pyridin-4-yl)ethenyl]cinnoline
【CAS Registry number】
5387-91-7
【Synonyms】
AC1L6MW2
4-(2-pyridin-4-ylethenyl)cinnoline
【Molecular Formula】
C15H11N3 (Products with the same molecular formula)
【Molecular Weight】
233.2679
【Inchi】
InChI=1/C15H11N3/c1-2-4-15-14(3-1)13(11-17-18-15)6-5-12-7-9-16-10-8-12/h1-11H
【Canonical SMILES】
C1=CC=C2C(=C1)C(=CN=N2)C=CC3=CC=NC=C3
【MOL File】
5387-91-7.mol
Chemical and Physical Properties
【Density】
1.251g/cm3
【Boiling Point】
442.7°C at 760 mmHg
【Refractive Index】
1.747
【Flash Point】
205.8°C
【Computed Properties】
Molecular Weight:233.26794 [g/mol]
Molecular Formula:C15H11N3
XLogP3-AA:2.4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:233.095297
MonoIsotopic Mass:233.095297
Topological Polar Surface Area:38.7
Heavy Atom Count:18
Formal Charge:0
Complexity:284
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:1
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:3
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