1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone

C9H14N2O2 — CID 59677973

IUPAC1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone
SMILESCC(=O)N1C=CN(C(C)=O)C1(C)C
InChIInChI=1S/C9H14N2O2/c1-7(12)10-5-6-11(8(2)13)9(10,3)4/h5-6H,1-4H3
InChIKeyDOKDYPRSOCVLGR-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.90
Rot. Bonds

About 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone

1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone (PubChem CID 59677973) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone
PubChem CID59677973
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone
SMILESCC(=O)N1C=CN(C(C)=O)C1(C)C
InChIInChI=1S/C9H14N2O2/c1-7(12)10-5-6-11(8(2)13)9(10,3)4/h5-6H,1-4H3
InChIKeyDOKDYPRSOCVLGR-UHFFFAOYSA-N
XLogP0.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone?
The IUPAC name of 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone (CID 59677973) is 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone is CC(=O)N1C=CN(C(C)=O)C1(C)C.
What is the InChIKey of 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone?
The InChIKey is DOKDYPRSOCVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(12)10-5-6-11(8(2)13)9(10,3)4/h5-6H,1-4H3.
What are the key properties of 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone?
1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2,2-dimethylimidazol-1-yl)ethanone is sourced from PubChem (CID 59677973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).