5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile

C9H11N3O — CID 131223316

IUPAC5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile
SMILESCC(=O)c1[nH]c(C(C)C)nc1C#N
InChIInChI=1S/C9H11N3O/c1-5(2)9-11-7(4-10)8(12-9)6(3)13/h5H,1-3H3,(H,11,12)
InChIKeyQMWWHIHUVDLYOH-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.61
Rot. Bonds2

About 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile

5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile (PubChem CID 131223316) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile
PubChem CID131223316
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile
SMILESCC(=O)c1[nH]c(C(C)C)nc1C#N
InChIInChI=1S/C9H11N3O/c1-5(2)9-11-7(4-10)8(12-9)6(3)13/h5H,1-3H3,(H,11,12)
InChIKeyQMWWHIHUVDLYOH-UHFFFAOYSA-N
XLogP1.61
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 137030345
(4-amino-2-propan-2-yl-1H-imidazol-5-yl)-pyrrolidin-1-ylmethanone
CID 50878473
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 137008265
5,6-dimethyl-2-oxo-1H-pyrazine-3-carbonitrile
CID 58851982
4,5-dicyano-1H-imidazole-2-carboxylic acid
CID 68756293
2-acetyl-1H-indole-3-carbonitrile
CID 10352353
1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112595248
1-(4,5-dicyano-1H-imidazol-2-yl)-3-methylurea
CID 71385666
5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyridine-3-carbonitrile
CID 136769733
5-amino-6-propan-2-ylpyrazine-2,3-dicarbonitrile
CID 53406964
5-chloro-6-propan-2-ylpyrazine-2,3-dicarbonitrile
CID 86170280
3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
CID 136769392

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile (CID 131223316) is 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile is CC(=O)c1[nH]c(C(C)C)nc1C#N.
What is the InChIKey of 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile?
The InChIKey is QMWWHIHUVDLYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-5(2)9-11-7(4-10)8(12-9)6(3)13/h5H,1-3H3,(H,11,12).
What are the key properties of 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile?
5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 131223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).