1-(1-methylimidazol-2-yl)pentan-1-one

C9H14N2O — CID 557659

IUPAC1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCCCCC(=O)c1nccn1C
InChIInChI=1S/C9H14N2O/c1-3-4-5-8(12)9-10-6-7-11(9)2/h6-7H,3-5H2,1-2H3
InChIKeyRQEIIIIONIWBIX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.79
Rot. Bonds4

About 1-(1-methylimidazol-2-yl)pentan-1-one

1-(1-methylimidazol-2-yl)pentan-1-one (PubChem CID 557659) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)pentan-1-one
PubChem CID557659
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCCCCC(=O)c1nccn1C
InChIInChI=1S/C9H14N2O/c1-3-4-5-8(12)9-10-6-7-11(9)2/h6-7H,3-5H2,1-2H3
InChIKeyRQEIIIIONIWBIX-UHFFFAOYSA-N
XLogP1.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12325302
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CID 4594484
1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
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3-hexadecyl-1-(2-oxopropyl)-1H-imidazol-3-ium bromide
CID 16187389
3-(1H-imidazol-1-yl)cyclohexanone
CID 10931777
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
1-(1-methyl-1H-imidazol-2-yl)propan-1-one
CID 60660029
9-Imidazol-1-ylnonan-2-one;hydrochloride
CID 45263987
(9z)-1-(1-Methyl-1h-imidazol-2-yl)octadec-9-en-1-one
CID 14062681
1-(1h-Imidazol-2-yl)-hexan-1-one
CID 10374793
5H,6H,7H-pyrrolo[1,2-a]imidazol-7-one
CID 13809814
3-(1-Methyl-1H-imidazol-2-yl)-3-oxopropanenitrile
CID 13861125

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)pentan-1-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)pentan-1-one (CID 557659) is 1-(1-methylimidazol-2-yl)pentan-1-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)pentan-1-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)pentan-1-one is CCCCC(=O)c1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)pentan-1-one?
The InChIKey is RQEIIIIONIWBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-4-5-8(12)9-10-6-7-11(9)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)pentan-1-one?
1-(1-methylimidazol-2-yl)pentan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)pentan-1-one is sourced from PubChem (CID 557659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).