1-(1H-imidazol-5-yl)-3-methylbutan-2-one

C8H12N2O — CID 59668993

IUPAC1-(1H-imidazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O/c1-6(2)8(11)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyBAZXOPMJVHBWJZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.18
Rot. Bonds3

About 1-(1H-imidazol-5-yl)-3-methylbutan-2-one

1-(1H-imidazol-5-yl)-3-methylbutan-2-one (PubChem CID 59668993) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-3-methylbutan-2-one
PubChem CID59668993
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(1H-imidazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O/c1-6(2)8(11)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyBAZXOPMJVHBWJZ-UHFFFAOYSA-N
XLogP1.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
CID 90739288
CID 59432002
CID 59432002
2-(1H-imidazol-5-yl)acetamide;hydrochloride
CID 67500696
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
1-amino-3-methylbutan-2-one;ethane;5-methyl-1H-imidazole
CID 142604256
4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide
CID 149087090
N-ethyl-2-(1H-imidazol-5-yl)acetamide;sulfanylidenephosphane
CID 91572909
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 122211207
2-(1H-imidazol-5-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 110684152
ethane;N-[(2S)-5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]acetamide
CID 144964737

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(1H-imidazol-5-yl)-3-methylbutan-2-one (CID 59668993) is 1-(1H-imidazol-5-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(1H-imidazol-5-yl)-3-methylbutan-2-one is CC(C)C(=O)Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-yl)-3-methylbutan-2-one?
The InChIKey is BAZXOPMJVHBWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6(2)8(11)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 1-(1H-imidazol-5-yl)-3-methylbutan-2-one?
1-(1H-imidazol-5-yl)-3-methylbutan-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-3-methylbutan-2-one is sourced from PubChem (CID 59668993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).