ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate

C13H16N2O2 — CID 690728

IUPACethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyWFXZBJGTELYJQB-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.54
Rot. Bonds3

About ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate (PubChem CID 690728) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate
PubChem CID690728
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyWFXZBJGTELYJQB-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate 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 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate (CID 690728) is ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(C)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The InChIKey is WFXZBJGTELYJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 690728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).