ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate

C12H12N2O4 — CID 117372968

IUPACethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6H,3H2,1-2H3,(H,13,17)
InChIKeyHVEAKVYULTVMDC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.61
Rot. Bonds3

About ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate

ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate (PubChem CID 117372968) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
PubChem CID117372968
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6H,3H2,1-2H3,(H,13,17)
InChIKeyHVEAKVYULTVMDC-UHFFFAOYSA-N
XLogP0.61
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate 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 ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate (CID 117372968) is ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(c1)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate?
The InChIKey is HVEAKVYULTVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6H,3H2,1-2H3,(H,13,17).
What are the key properties of ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate?
ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate has a molecular weight of 248.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117372968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).