3-(2-oxoethyl)benzimidazole-4-carbonitrile

C10H7N3O — CID 143625145

IUPAC3-(2-oxoethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2ncn(CC=O)c12
InChIInChI=1S/C10H7N3O/c11-6-8-2-1-3-9-10(8)13(4-5-14)7-12-9/h1-3,5,7H,4H2
InChIKeyVEYJFRVIXRGUMA-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.11
Rot. Bonds2

About 3-(2-oxoethyl)benzimidazole-4-carbonitrile

3-(2-oxoethyl)benzimidazole-4-carbonitrile (PubChem CID 143625145) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 3-(2-oxoethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-oxoethyl)benzimidazole-4-carbonitrile
PubChem CID143625145
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name3-(2-oxoethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2ncn(CC=O)c12
InChIInChI=1S/C10H7N3O/c11-6-8-2-1-3-9-10(8)13(4-5-14)7-12-9/h1-3,5,7H,4H2
InChIKeyVEYJFRVIXRGUMA-UHFFFAOYSA-N
XLogP1.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
CID 117263455
2-(7-cyanobenzimidazol-1-yl)-N-(4-methoxynaphthalen-2-yl)acetamide
CID 69264751
N-[[4-(2-aminopropan-2-yl)-3-fluorophenyl]methyl]-2-(7-cyanobenzimidazol-1-yl)acetamide
CID 71125104
2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850433
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
3-methylquinoline-5-carbonitrile
CID 23510421
[1,2,4]triazolo[1,5-c]quinazoline-10-carbonitrile
CID 175889906
1-but-2-ynylindole-4-carbonitrile
CID 107919088
2-(7-cyanobenzimidazol-1-yl)-N-[1-[5-(2-cyanopropan-2-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]ethyl]acetamide;molecular hydrogen
CID 143625133
3-hydroxy-2-(2-oxoethyl)benzonitrile
CID 174982528
4-(benzimidazol-1-yl)-3-oxobutanenitrile
CID 162370725
3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile
CID 167812058

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 3-(2-oxoethyl)benzimidazole-4-carbonitrile (CID 143625145) is 3-(2-oxoethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-(2-oxoethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 3-(2-oxoethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2ncn(CC=O)c12.
What is the InChIKey of 3-(2-oxoethyl)benzimidazole-4-carbonitrile?
The InChIKey is VEYJFRVIXRGUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c11-6-8-2-1-3-9-10(8)13(4-5-14)7-12-9/h1-3,5,7H,4H2.
What are the key properties of 3-(2-oxoethyl)benzimidazole-4-carbonitrile?
3-(2-oxoethyl)benzimidazole-4-carbonitrile has a molecular weight of 185.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 143625145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).