1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid

C12H14N2O6 — CID 123170954

IUPAC1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)n1c(CC2(C(=O)O)CCCC2=O)c(O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-6(15)14-7(9(17)13-11(14)20)5-12(10(18)19)4-2-3-8(12)16/h17H,2-5H2,1H3,(H,13,20)(H,18,19)
InChIKeyFMTUMZVEFDAVHZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.09
Rot. Bonds3

About 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid

1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid (PubChem CID 123170954) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid
PubChem CID123170954
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)n1c(CC2(C(=O)O)CCCC2=O)c(O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-6(15)14-7(9(17)13-11(14)20)5-12(10(18)19)4-2-3-8(12)16/h17H,2-5H2,1H3,(H,13,20)(H,18,19)
InChIKeyFMTUMZVEFDAVHZ-UHFFFAOYSA-N
XLogP-0.09
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid (CID 123170954) is 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid is CC(=O)n1c(CC2(C(=O)O)CCCC2=O)c(O)[nH]c1=O.
What is the InChIKey of 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid?
The InChIKey is FMTUMZVEFDAVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-6(15)14-7(9(17)13-11(14)20)5-12(10(18)19)4-2-3-8(12)16/h17H,2-5H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid?
1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)methyl]-2-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 123170954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).