(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile

C18H15N3O — CID 135432528

IUPAC(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C18H15N3O/c1-12-6-5-7-13(10-12)17(22)14(11-19)18-20-15-8-3-4-9-16(15)21(18)2/h3-10,22H,1-2H3/b17-14-
InChIKeyWGPWHOWNIRIANM-VKAVYKQESA-N
MW289.34 g/mol
LogP3.83
Rot. Bonds2

About (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile (PubChem CID 135432528) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
PubChem CID135432528
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C18H15N3O/c1-12-6-5-7-13(10-12)17(22)14(11-19)18-20-15-8-3-4-9-16(15)21(18)2/h3-10,22H,1-2H3/b17-14-
InChIKeyWGPWHOWNIRIANM-VKAVYKQESA-N
XLogP3.83
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide
CID 3913641
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(Z)-3-(5-bromothiophen-2-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135432497
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile (CID 135432528) is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile is Cc1cccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)c1.
What is the InChIKey of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is WGPWHOWNIRIANM-VKAVYKQESA-N. The full InChI is InChI=1S/C18H15N3O/c1-12-6-5-7-13(10-12)17(22)14(11-19)18-20-15-8-3-4-9-16(15)21(18)2/h3-10,22H,1-2H3/b17-14-.
What are the key properties of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile?
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 289.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 135432528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).