4-(4-propan-2-ylimidazol-1-yl)benzonitrile

C13H13N3 — CID 166589479

IUPAC4-(4-propan-2-ylimidazol-1-yl)benzonitrile
SMILESCC(C)c1cn(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C13H13N3/c1-10(2)13-8-16(9-15-13)12-5-3-11(7-14)4-6-12/h3-6,8-10H,1-2H3
InChIKeyLAVFNQXPVPTVBC-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.87
Rot. Bonds2

About 4-(4-propan-2-ylimidazol-1-yl)benzonitrile

4-(4-propan-2-ylimidazol-1-yl)benzonitrile (PubChem CID 166589479) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-(4-propan-2-ylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-propan-2-ylimidazol-1-yl)benzonitrile
PubChem CID166589479
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-(4-propan-2-ylimidazol-1-yl)benzonitrile
SMILESCC(C)c1cn(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C13H13N3/c1-10(2)13-8-16(9-15-13)12-5-3-11(7-14)4-6-12/h3-6,8-10H,1-2H3
InChIKeyLAVFNQXPVPTVBC-UHFFFAOYSA-N
XLogP2.87
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-propan-2-ylimidazol-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 159805460
4-(4-bromoimidazol-1-yl)benzonitrile
CID 66520701
1-[6-(4-propan-2-ylimidazol-1-yl)pyridazin-3-yl]imidazole-4-carbonitrile
CID 162723311
1-[1-(4-fluorophenyl)imidazol-4-yl]ethanamine;hydrochloride
CID 134263758
4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile
CID 106523219
2-[1-(4-methylphenyl)imidazol-4-yl]propanoic acid
CID 83894198
1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 154960636
(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 130469846
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
4-chloro-1-(4-propan-2-ylphenyl)imidazole
CID 67806578
2-(4-propan-2-ylimidazol-1-yl)acetonitrile
CID 163393413
4-(7-propan-2-ylindazol-2-yl)benzonitrile
CID 172599755

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylimidazol-1-yl)benzonitrile?
The IUPAC name of 4-(4-propan-2-ylimidazol-1-yl)benzonitrile (CID 166589479) is 4-(4-propan-2-ylimidazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-propan-2-ylimidazol-1-yl)benzonitrile?
The canonical SMILES for 4-(4-propan-2-ylimidazol-1-yl)benzonitrile is CC(C)c1cn(-c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-(4-propan-2-ylimidazol-1-yl)benzonitrile?
The InChIKey is LAVFNQXPVPTVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10(2)13-8-16(9-15-13)12-5-3-11(7-14)4-6-12/h3-6,8-10H,1-2H3.
What are the key properties of 4-(4-propan-2-ylimidazol-1-yl)benzonitrile?
4-(4-propan-2-ylimidazol-1-yl)benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 166589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).