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87388-42-9 | 1H-Pyrrole-3-carbonitrile, 4-(2-ethynylphenyl)-
CAS No: 87388-42-9 Catalog No: AG004GQF MDL No:
Product Description
Catalog Number:
AG004GQF
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-(2-ethynylphenyl)-
CAS Number:
87388-42-9
Molecular Formula:
C13H8N2
Molecular Weight:
192.2160
IUPAC Name:
4-(2-ethynylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C13H8N2/c1-2-10-5-3-4-6-12(10)13-9-15-8-11(13)7-14/h1,3-6,8-9,15H
InChI Key:
GYIUDMUMHICPAV-UHFFFAOYSA-N
SMILES:
C#Cc1ccccc1c1c[nH]cc1C#N
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.221g/mol
Monoisotopic Mass:
192.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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