3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

C17H15N3O — CID 115576478

IUPAC3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCCn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C17H15N3O/c1-2-19-15-8-3-4-9-16(15)20(17(19)21)12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3
InChIKeyWSAFLEQGHFAZJU-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.74
Rot. Bonds3

About 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 115576478) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
PubChem CID115576478
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCCn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C17H15N3O/c1-2-19-15-8-3-4-9-16(15)20(17(19)21)12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3
InChIKeyWSAFLEQGHFAZJU-UHFFFAOYSA-N
XLogP2.74
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159
1-[(3,4-difluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115576479
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 18780694
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (CID 115576478) is 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is CCn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21.
What is the InChIKey of 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is WSAFLEQGHFAZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-2-19-15-8-3-4-9-16(15)20(17(19)21)12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3.
What are the key properties of 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115576478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).