2-(3H-benzimidazol-5-yl)butanenitrile

C11H11N3 — CID 116964577

IUPAC2-(3H-benzimidazol-5-yl)butanenitrile
SMILESCCC(C#N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3/c1-2-8(6-12)9-3-4-10-11(5-9)14-7-13-10/h3-5,7-8H,2H2,1H3,(H,13,14)
InChIKeyYXPPFCUGLPEALS-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.58
Rot. Bonds2

About 2-(3H-benzimidazol-5-yl)butanenitrile

2-(3H-benzimidazol-5-yl)butanenitrile (PubChem CID 116964577) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)butanenitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)butanenitrile
PubChem CID116964577
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-(3H-benzimidazol-5-yl)butanenitrile
SMILESCCC(C#N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3/c1-2-8(6-12)9-3-4-10-11(5-9)14-7-13-10/h3-5,7-8H,2H2,1H3,(H,13,14)
InChIKeyYXPPFCUGLPEALS-UHFFFAOYSA-N
XLogP2.58
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)butanenitrile?
The IUPAC name of 2-(3H-benzimidazol-5-yl)butanenitrile (CID 116964577) is 2-(3H-benzimidazol-5-yl)butanenitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)butanenitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)butanenitrile is CCC(C#N)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)butanenitrile?
The InChIKey is YXPPFCUGLPEALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-8(6-12)9-3-4-10-11(5-9)14-7-13-10/h3-5,7-8H,2H2,1H3,(H,13,14).
What are the key properties of 2-(3H-benzimidazol-5-yl)butanenitrile?
2-(3H-benzimidazol-5-yl)butanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)butanenitrile is sourced from PubChem (CID 116964577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).