2-(5-phenyl-1H-imidazol-2-yl)butanenitrile

C13H13N3 — CID 116883109

IUPAC2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
SMILESCCC(C#N)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C13H13N3/c1-2-10(8-14)13-15-9-12(16-13)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H,15,16)
InChIKeyKOCFMMKDKVZKSH-UHFFFAOYSA-N
MW211.27 g/mol
LogP3.09
Rot. Bonds3

About 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile

2-(5-phenyl-1H-imidazol-2-yl)butanenitrile (PubChem CID 116883109) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
PubChem CID116883109
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
SMILESCCC(C#N)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C13H13N3/c1-2-10(8-14)13-15-9-12(16-13)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H,15,16)
InChIKeyKOCFMMKDKVZKSH-UHFFFAOYSA-N
XLogP3.09
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile?
The IUPAC name of 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile (CID 116883109) is 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile.
What is the SMILES notation for 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile?
The canonical SMILES for 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile is CCC(C#N)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile?
The InChIKey is KOCFMMKDKVZKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-10(8-14)13-15-9-12(16-13)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H,15,16).
What are the key properties of 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile?
2-(5-phenyl-1H-imidazol-2-yl)butanenitrile has a molecular weight of 211.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1H-imidazol-2-yl)butanenitrile is sourced from PubChem (CID 116883109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).