1-imidazol-1-yl-3,3-dimethylbutan-2-one

C9H14N2O — CID 12769453

IUPAC1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1ccnc1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3
InChIKeyONTMEZULVWDYJI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.50
Rot. Bonds2

About 1-imidazol-1-yl-3,3-dimethylbutan-2-one

1-imidazol-1-yl-3,3-dimethylbutan-2-one (PubChem CID 12769453) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-imidazol-1-yl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-imidazol-1-yl-3,3-dimethylbutan-2-one
PubChem CID12769453
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1ccnc1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3
InChIKeyONTMEZULVWDYJI-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
1-(1H-Imidazol-1-yl)-2,2-dimethyl-1-propanone
CID 545333
1-Subsituted 1H-imidazole, 7
CID 20148470
3-hexadecyl-1-(2-oxopropyl)-1H-imidazol-3-ium bromide
CID 16187389
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
1-(1-methyl-1H-imidazol-2-yl)propan-1-one
CID 60660029
3-(3,3-dimethyl-2-oxobutyl)-1-vinyl-1H-imidazol-3-ium bromide
CID 2881597
3-(1-Methyl-1H-imidazol-2-yl)-3-oxopropanenitrile
CID 13861125
4-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 58664383
3-methyl-1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758001
1-(1-methyl-1H-imidazol-2-yl)propan-2-one
CID 60758006
1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758008

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-imidazol-1-yl-3,3-dimethylbutan-2-one (CID 12769453) is 1-imidazol-1-yl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-imidazol-1-yl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The InChIKey is ONTMEZULVWDYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-imidazol-1-yl-3,3-dimethylbutan-2-one?
1-imidazol-1-yl-3,3-dimethylbutan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12769453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).