3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile

C13H15N3 — CID 82492713

IUPAC3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile
SMILESCCn1c(C)nc2cc(CCC#N)ccc21
InChIInChI=1S/C13H15N3/c1-3-16-10(2)15-12-9-11(5-4-8-14)6-7-13(12)16/h6-7,9H,3-5H2,1-2H3
InChIKeyCBHOJWBMXMJFOW-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.82
Rot. Bonds3

About 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile

3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile (PubChem CID 82492713) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile
PubChem CID82492713
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile
SMILESCCn1c(C)nc2cc(CCC#N)ccc21
InChIInChI=1S/C13H15N3/c1-3-16-10(2)15-12-9-11(5-4-8-14)6-7-13(12)16/h6-7,9H,3-5H2,1-2H3
InChIKeyCBHOJWBMXMJFOW-UHFFFAOYSA-N
XLogP2.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile?
The IUPAC name of 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile (CID 82492713) is 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile.
What is the SMILES notation for 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile?
The canonical SMILES for 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile is CCn1c(C)nc2cc(CCC#N)ccc21.
What is the InChIKey of 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile?
The InChIKey is CBHOJWBMXMJFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-3-16-10(2)15-12-9-11(5-4-8-14)6-7-13(12)16/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile?
3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile has a molecular weight of 213.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile is sourced from PubChem (CID 82492713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).