4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile

C11H9N3O — CID 116862119

IUPAC4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H9N3O/c12-5-1-2-11(15)8-3-4-9-10(6-8)14-7-13-9/h3-4,6-7H,1-2H2,(H,13,14)
InChIKeyUFCYTEQVIAHKSK-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.05
Rot. Bonds3

About 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile

4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile (PubChem CID 116862119) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
PubChem CID116862119
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H9N3O/c12-5-1-2-11(15)8-3-4-9-10(6-8)14-7-13-9/h3-4,6-7H,1-2H2,(H,13,14)
InChIKeyUFCYTEQVIAHKSK-UHFFFAOYSA-N
XLogP2.05
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363779
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825527
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
1-(3H-benzimidazol-5-yl)-2-piperazin-1-ylethanone
CID 82497581
4-(3H-benzimidazol-5-yloxy)butanenitrile
CID 84816220
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile (CID 116862119) is 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile is N#CCCC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile?
The InChIKey is UFCYTEQVIAHKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-5-1-2-11(15)8-3-4-9-10(6-8)14-7-13-9/h3-4,6-7H,1-2H2,(H,13,14).
What are the key properties of 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile?
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile has a molecular weight of 199.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile is sourced from PubChem (CID 116862119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).