4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile

C13H13N3O — CID 116862122

IUPAC4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
SMILESCc1nc2cc(C(=O)CCC#N)ccc2n1C
InChIInChI=1S/C13H13N3O/c1-9-15-11-8-10(13(17)4-3-7-14)5-6-12(11)16(9)2/h5-6,8H,3-4H2,1-2H3
InChIKeyCZVZRMZUTGLAJP-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.37
Rot. Bonds3

About 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile

4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile (PubChem CID 116862122) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
PubChem CID116862122
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
SMILESCc1nc2cc(C(=O)CCC#N)ccc2n1C
InChIInChI=1S/C13H13N3O/c1-9-15-11-8-10(13(17)4-3-7-14)5-6-12(11)16(9)2/h5-6,8H,3-4H2,1-2H3
InChIKeyCZVZRMZUTGLAJP-UHFFFAOYSA-N
XLogP2.37
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile (CID 116862122) is 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile is Cc1nc2cc(C(=O)CCC#N)ccc2n1C.
What is the InChIKey of 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile?
The InChIKey is CZVZRMZUTGLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-15-11-8-10(13(17)4-3-7-14)5-6-12(11)16(9)2/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile?
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile has a molecular weight of 227.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile is sourced from PubChem (CID 116862122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).