1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one

C8H12N2O — CID 549399

IUPAC1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O/c1-8(2,3)6(11)7-9-4-5-10-7/h4-5H,1-3H3,(H,9,10)
InChIKeyMDSTUPSOASFSDA-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.64
Rot. Bonds1

About 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one

1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 549399) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID549399
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O/c1-8(2,3)6(11)7-9-4-5-10-7/h4-5H,1-3H3,(H,9,10)
InChIKeyMDSTUPSOASFSDA-UHFFFAOYSA-N
XLogP1.64
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one (CID 549399) is 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is MDSTUPSOASFSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2,3)6(11)7-9-4-5-10-7/h4-5H,1-3H3,(H,9,10).
What are the key properties of 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one?
1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 152.20 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 549399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).