3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile

C18H17N3 — CID 64535963

IUPAC3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile
SMILESCc1cc2ncn(CC(C#N)c3ccccc3)c2cc1C
InChIInChI=1S/C18H17N3/c1-13-8-17-18(9-14(13)2)21(12-20-17)11-16(10-19)15-6-4-3-5-7-15/h3-9,12,16H,11H2,1-2H3
InChIKeyHSFBYQVWGIIVMY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.96
Rot. Bonds3

About 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile

3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile (PubChem CID 64535963) has the molecular formula C18H17N3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile
PubChem CID64535963
Molecular FormulaC18H17N3
Molecular Weight275.35 g/mol
Exact Mass275.14
IUPAC Name3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile
SMILESCc1cc2ncn(CC(C#N)c3ccccc3)c2cc1C
InChIInChI=1S/C18H17N3/c1-13-8-17-18(9-14(13)2)21(12-20-17)11-16(10-19)15-6-4-3-5-7-15/h3-9,12,16H,11H2,1-2H3
InChIKeyHSFBYQVWGIIVMY-UHFFFAOYSA-N
XLogP3.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile (CID 64535963) is 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile is Cc1cc2ncn(CC(C#N)c3ccccc3)c2cc1C.
What is the InChIKey of 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile?
The InChIKey is HSFBYQVWGIIVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-13-8-17-18(9-14(13)2)21(12-20-17)11-16(10-19)15-6-4-3-5-7-15/h3-9,12,16H,11H2,1-2H3.
What are the key properties of 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile?
3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile has a molecular weight of 275.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylbenzimidazol-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64535963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).