3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile

C14H9N3 — CID 6240680

IUPAC3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1cccc(C#N)c1
InChIInChI=1S/C14H9N3/c15-9-11-3-1-4-12(7-11)13(10-16)8-14-5-2-6-17-14/h1-8,17H/b13-8+
InChIKeyVDSMINNKGNGVGT-MDWZMJQESA-N
MW219.25 g/mol
LogP2.95
Rot. Bonds2

About 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile

3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile (PubChem CID 6240680) has the molecular formula C14H9N3 and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
PubChem CID6240680
Molecular FormulaC14H9N3
Molecular Weight219.25 g/mol
Exact Mass219.08
IUPAC Name3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1cccc(C#N)c1
InChIInChI=1S/C14H9N3/c15-9-11-3-1-4-12(7-11)13(10-16)8-14-5-2-6-17-14/h1-8,17H/b13-8+
InChIKeyVDSMINNKGNGVGT-MDWZMJQESA-N
XLogP2.95
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 11492336
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile
CID 135604777
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
[2-cyano-2-(3-cyanophenyl)ethenylidene]azanide
CID 139242929
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
CID 124549347
3-cyanobenzenecarbothioamide
CID 23279245
3-cyanobenzoic acid;silver
CID 88821173
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 12540170

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile?
The IUPAC name of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile (CID 6240680) is 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile is N#C/C(=C\c1ccc[nH]1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile?
The InChIKey is VDSMINNKGNGVGT-MDWZMJQESA-N. The full InChI is InChI=1S/C14H9N3/c15-9-11-3-1-4-12(7-11)13(10-16)8-14-5-2-6-17-14/h1-8,17H/b13-8+.
What are the key properties of 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile?
3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile has a molecular weight of 219.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 6240680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).