3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C13H13N3 — CID 4181267

IUPAC3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCC(C)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C13H13N3/c1-9(2)10(8-14)13-15-11-6-4-5-7-12(11)16(13)3/h4-7H,1-3H3
InChIKeyRDUCBMMCNJVJRF-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.89
Rot. Bonds1

About 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 4181267) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID4181267
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCC(C)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C13H13N3/c1-9(2)10(8-14)13-15-11-6-4-5-7-12(11)16(13)3/h4-7H,1-3H3
InChIKeyRDUCBMMCNJVJRF-UHFFFAOYSA-N
XLogP2.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
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)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
(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)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 4181267) is 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is CC(C)=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is RDUCBMMCNJVJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9(2)10(8-14)13-15-11-6-4-5-7-12(11)16(13)3/h4-7H,1-3H3.
What are the key properties of 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 211.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 4181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).