1-(3-propan-2-ylimidazol-4-yl)propan-2-one

C9H14N2O — CID 83873505

IUPAC1-(3-propan-2-ylimidazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cncn1C(C)C
InChIInChI=1S/C9H14N2O/c1-7(2)11-6-10-5-9(11)4-8(3)12/h5-7H,4H2,1-3H3
InChIKeyGMOQLQPSDFKJAN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

About 1-(3-propan-2-ylimidazol-4-yl)propan-2-one

1-(3-propan-2-ylimidazol-4-yl)propan-2-one (PubChem CID 83873505) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-propan-2-ylimidazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-propan-2-ylimidazol-4-yl)propan-2-one
PubChem CID83873505
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-propan-2-ylimidazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cncn1C(C)C
InChIInChI=1S/C9H14N2O/c1-7(2)11-6-10-5-9(11)4-8(3)12/h5-7H,4H2,1-3H3
InChIKeyGMOQLQPSDFKJAN-UHFFFAOYSA-N
XLogP1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-5-propylimidazole
CID 139308338
5-(2,3-dimethylbutyl)-1-propan-2-ylimidazole
CID 59650396
3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
CID 66154209
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
1-[4-methyl-2-[(3-propan-2-ylimidazol-4-yl)methoxy]phenyl]ethanone
CID 66154216
2-(3-propan-2-ylimidazol-4-yl)acetonitrile
CID 84763142
3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 66164842
ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
CID 66132120
(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 114086299
N-[4-[(3-propan-2-ylimidazol-4-yl)methylamino]phenyl]propanamide
CID 66131504
4-[(3-propan-2-ylimidazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 66161861
N-cyclopropyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propanamide
CID 79385761

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylimidazol-4-yl)propan-2-one?
The IUPAC name of 1-(3-propan-2-ylimidazol-4-yl)propan-2-one (CID 83873505) is 1-(3-propan-2-ylimidazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-propan-2-ylimidazol-4-yl)propan-2-one?
The canonical SMILES for 1-(3-propan-2-ylimidazol-4-yl)propan-2-one is CC(=O)Cc1cncn1C(C)C.
What is the InChIKey of 1-(3-propan-2-ylimidazol-4-yl)propan-2-one?
The InChIKey is GMOQLQPSDFKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)11-6-10-5-9(11)4-8(3)12/h5-7H,4H2,1-3H3.
What are the key properties of 1-(3-propan-2-ylimidazol-4-yl)propan-2-one?
1-(3-propan-2-ylimidazol-4-yl)propan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylimidazol-4-yl)propan-2-one is sourced from PubChem (CID 83873505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).