(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile

C17H13N3O — CID 86775933

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H13N3O/c1-21-14-6-4-5-12(10-14)9-13(11-18)17-19-15-7-2-3-8-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-9-
InChIKeyRDSCFLMCSMCAAM-LCYFTJDESA-N
MW275.31 g/mol
LogP3.64
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 86775933) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID86775933
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H13N3O/c1-21-14-6-4-5-12(10-14)9-13(11-18)17-19-15-7-2-3-8-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-9-
InChIKeyRDSCFLMCSMCAAM-LCYFTJDESA-N
XLogP3.64
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6258367
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
CID 110170088
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile (CID 86775933) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is RDSCFLMCSMCAAM-LCYFTJDESA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-14-6-4-5-12(10-14)9-13(11-18)17-19-15-7-2-3-8-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-9-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 275.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 86775933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).