3-(5-methylbenzimidazol-1-yl)propanenitrile

C11H11N3 — CID 45078513

IUPAC3-(5-methylbenzimidazol-1-yl)propanenitrile
SMILESCc1ccc2c(c1)ncn2CCC#N
InChIInChI=1S/C11H11N3/c1-9-3-4-11-10(7-9)13-8-14(11)6-2-5-12/h3-4,7-8H,2,6H2,1H3
InChIKeyDHOJZBQXEAKEKI-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.26
Rot. Bonds2

About 3-(5-methylbenzimidazol-1-yl)propanenitrile

3-(5-methylbenzimidazol-1-yl)propanenitrile (PubChem CID 45078513) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(5-methylbenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methylbenzimidazol-1-yl)propanenitrile
PubChem CID45078513
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3-(5-methylbenzimidazol-1-yl)propanenitrile
SMILESCc1ccc2c(c1)ncn2CCC#N
InChIInChI=1S/C11H11N3/c1-9-3-4-11-10(7-9)13-8-14(11)6-2-5-12/h3-4,7-8H,2,6H2,1H3
InChIKeyDHOJZBQXEAKEKI-UHFFFAOYSA-N
XLogP2.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylbenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-methylbenzimidazol-1-yl)propanenitrile (CID 45078513) is 3-(5-methylbenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-methylbenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-methylbenzimidazol-1-yl)propanenitrile is Cc1ccc2c(c1)ncn2CCC#N.
What is the InChIKey of 3-(5-methylbenzimidazol-1-yl)propanenitrile?
The InChIKey is DHOJZBQXEAKEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-9-3-4-11-10(7-9)13-8-14(11)6-2-5-12/h3-4,7-8H,2,6H2,1H3.
What are the key properties of 3-(5-methylbenzimidazol-1-yl)propanenitrile?
3-(5-methylbenzimidazol-1-yl)propanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylbenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 45078513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).