3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile

C14H15N3O — CID 5051221

IUPAC3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
SMILESCC(C)C(O)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C14H15N3O/c1-9(2)13(18)10(8-15)14-16-11-6-4-5-7-12(11)17(14)3/h4-7,9,18H,1-3H3
InChIKeyJIDIPIUKDVIDMB-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.02
Rot. Bonds2

About 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile

3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile (PubChem CID 5051221) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
PubChem CID5051221
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
SMILESCC(C)C(O)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C14H15N3O/c1-9(2)13(18)10(8-15)14-16-11-6-4-5-7-12(11)17(14)3/h4-7,9,18H,1-3H3
InChIKeyJIDIPIUKDVIDMB-UHFFFAOYSA-N
XLogP3.02
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.02
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

3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(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
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
(Z)-3-(5-bromothiophen-2-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135432497
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile?
The IUPAC name of 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile (CID 5051221) is 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile.
What is the SMILES notation for 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile?
The canonical SMILES for 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile is CC(C)C(O)=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile?
The InChIKey is JIDIPIUKDVIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9(2)13(18)10(8-15)14-16-11-6-4-5-7-12(11)17(14)3/h4-7,9,18H,1-3H3.
What are the key properties of 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile?
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile has a molecular weight of 241.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile is sourced from PubChem (CID 5051221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).