2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile

C13H12BrN3 — CID 101322754

IUPAC2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCc1nc(-c2ccccc2)n(C(C)C#N)c1Br
InChIInChI=1S/C13H12BrN3/c1-9(8-15)17-12(14)10(2)16-13(17)11-6-4-3-5-7-11/h3-7,9H,1-2H3
InChIKeyDTOHHMWYSVXEBW-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.71
Rot. Bonds2

About 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile

2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile (PubChem CID 101322754) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
PubChem CID101322754
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCc1nc(-c2ccccc2)n(C(C)C#N)c1Br
InChIInChI=1S/C13H12BrN3/c1-9(8-15)17-12(14)10(2)16-13(17)11-6-4-3-5-7-11/h3-7,9H,1-2H3
InChIKeyDTOHHMWYSVXEBW-UHFFFAOYSA-N
XLogP3.71
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile
CID 101322766
3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
CID 101322755
2-(4-phenylpyrazol-1-yl)propanenitrile
CID 62772199
2-(diethylamino)-2-(3,5-dimethyl-2-phenylimidazol-4-yl)acetonitrile
CID 84743522
2-methyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 55139509
1-(2-deuteriopropan-2-yl)-2-phenylbenzimidazole
CID 166563925
3-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)butanenitrile
CID 116887330
2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propanenitrile
CID 57149183
4-bromo-2,6-dimethyl-3,5-diphenylpyridine
CID 134973959
2-(5-bromo-3-methyl-2-phenylimidazol-4-yl)-2-(4-ethylpiperazin-1-yl)acetonitrile
CID 84745697
6-fluoro-2-phenyl-1-propan-2-ylquinazolin-4-one
CID 13064641
5-chloro-2-phenyl-1-propan-2-ylquinazolin-4-one
CID 13064615

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The IUPAC name of 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile (CID 101322754) is 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The canonical SMILES for 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile is Cc1nc(-c2ccccc2)n(C(C)C#N)c1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The InChIKey is DTOHHMWYSVXEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-9(8-15)17-12(14)10(2)16-13(17)11-6-4-3-5-7-11/h3-7,9H,1-2H3.
What are the key properties of 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile has a molecular weight of 290.16 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 101322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).