methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate

C12H12N2O3 — CID 86672708

IUPACmethyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(C)n(CC=O)c12
InChIInChI=1S/C12H12N2O3/c1-8-13-10-5-3-4-9(12(16)17-2)11(10)14(8)6-7-15/h3-5,7H,6H2,1-2H3
InChIKeyHDJWBGPUBHGICX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate

methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate (PubChem CID 86672708) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
PubChem CID86672708
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(C)n(CC=O)c12
InChIInChI=1S/C12H12N2O3/c1-8-13-10-5-3-4-9(12(16)17-2)11(10)14(8)6-7-15/h3-5,7H,6H2,1-2H3
InChIKeyHDJWBGPUBHGICX-UHFFFAOYSA-N
XLogP1.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate (CID 86672708) is methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate is COC(=O)c1cccc2nc(C)n(CC=O)c12.
What is the InChIKey of methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate?
The InChIKey is HDJWBGPUBHGICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-13-10-5-3-4-9(12(16)17-2)11(10)14(8)6-7-15/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate?
methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 86672708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).