3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile

C11H9N3O — CID 163227911

IUPAC3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H9N3O/c1-7(6-12)10(15)11-13-8-4-2-3-5-9(8)14-11/h2-5,7H,1H3,(H,13,14)
InChIKeyRSBQSTCIQBRIIX-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.91
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile

3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 163227911) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
PubChem CID163227911
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H9N3O/c1-7(6-12)10(15)11-13-8-4-2-3-5-9(8)14-11/h2-5,7H,1H3,(H,13,14)
InChIKeyRSBQSTCIQBRIIX-UHFFFAOYSA-N
XLogP1.91
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
CID 173214158
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
N-(1H-benzimidazol-2-yl)-2-(2-cyanophenoxy)propanamide
CID 46596655

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile (CID 163227911) is 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is RSBQSTCIQBRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-7(6-12)10(15)11-13-8-4-2-3-5-9(8)14-11/h2-5,7H,1H3,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile?
3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 199.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 163227911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).