4-(benzimidazol-1-yl)-3-oxobutanenitrile

C11H9N3O — CID 162370725

IUPAC4-(benzimidazol-1-yl)-3-oxobutanenitrile
SMILESN#CCC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C11H9N3O/c12-6-5-9(15)7-14-8-13-10-3-1-2-4-11(10)14/h1-4,8H,5,7H2
InChIKeyREBHDKYIDJGIRA-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.52
Rot. Bonds3

About 4-(benzimidazol-1-yl)-3-oxobutanenitrile

4-(benzimidazol-1-yl)-3-oxobutanenitrile (PubChem CID 162370725) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-3-oxobutanenitrile
PubChem CID162370725
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name4-(benzimidazol-1-yl)-3-oxobutanenitrile
SMILESN#CCC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C11H9N3O/c12-6-5-9(15)7-14-8-13-10-3-1-2-4-11(10)14/h1-4,8H,5,7H2
InChIKeyREBHDKYIDJGIRA-UHFFFAOYSA-N
XLogP1.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzimidazol-1-yl)-3-(3,4-dichlorophenyl)propan-2-one
CID 105089763
1-(benzimidazol-1-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 105085102
1-(benzimidazol-1-yl)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 105107550
2-(benzimidazol-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105098775
2-(benzimidazol-1-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65315452
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
4-[[2-(benzimidazol-1-yl)acetyl]amino]benzoate
CID 6969911
[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4257908
N-(3-aminopropyl)-2-(benzimidazol-1-yl)-N-methylacetamide
CID 43253838
2-(benzimidazol-1-yl)-N,N-dicyclohexylacetamide
CID 856407
O-methyl 2-(benzimidazol-1-yl)ethanethioate
CID 88781568
2-(benzimidazol-1-yl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
CID 5082935

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(benzimidazol-1-yl)-3-oxobutanenitrile (CID 162370725) is 4-(benzimidazol-1-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(benzimidazol-1-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(benzimidazol-1-yl)-3-oxobutanenitrile is N#CCC(=O)Cn1cnc2ccccc21.
What is the InChIKey of 4-(benzimidazol-1-yl)-3-oxobutanenitrile?
The InChIKey is REBHDKYIDJGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-6-5-9(15)7-14-8-13-10-3-1-2-4-11(10)14/h1-4,8H,5,7H2.
What are the key properties of 4-(benzimidazol-1-yl)-3-oxobutanenitrile?
4-(benzimidazol-1-yl)-3-oxobutanenitrile has a molecular weight of 199.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-3-oxobutanenitrile is sourced from PubChem (CID 162370725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).