1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one

C9H12N2O2 — CID 134989914

IUPAC1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C9H12N2O2/c1-5(12)4-8-10-6(2)9(11-8)7(3)13/h4H2,1-3H3,(H,10,11)
InChIKeyRGGGSADSHQKUEK-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.05
Rot. Bonds3

About 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one

1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one (PubChem CID 134989914) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one
PubChem CID134989914
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C9H12N2O2/c1-5(12)4-8-10-6(2)9(11-8)7(3)13/h4H2,1-3H3,(H,10,11)
InChIKeyRGGGSADSHQKUEK-UHFFFAOYSA-N
XLogP1.05
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one?
The IUPAC name of 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one (CID 134989914) is 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one?
The canonical SMILES for 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one is CC(=O)Cc1nc(C(C)=O)c(C)[nH]1.
What is the InChIKey of 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one?
The InChIKey is RGGGSADSHQKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(12)4-8-10-6(2)9(11-8)7(3)13/h4H2,1-3H3,(H,10,11).
What are the key properties of 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one?
1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one has a molecular weight of 180.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-methyl-1H-imidazol-2-yl)propan-2-one is sourced from PubChem (CID 134989914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).