methyl 2H-benzimidazole-5-carboxylate

C9H8N2O2 — CID 174308663

IUPACmethyl 2H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=NCN=2
InChIInChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2,1H3
InChIKeyRRPNGCFYHHDUBV-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.32
Rot. Bonds1

About methyl 2H-benzimidazole-5-carboxylate

methyl 2H-benzimidazole-5-carboxylate (PubChem CID 174308663) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 2H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2H-benzimidazole-5-carboxylate
PubChem CID174308663
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 2H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=NCN=2
InChIInChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2,1H3
InChIKeyRRPNGCFYHHDUBV-UHFFFAOYSA-N
XLogP-0.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2H-benzimidazole-5-carboxylate (CID 174308663) is methyl 2H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)=NCN=2.
What is the InChIKey of methyl 2H-benzimidazole-5-carboxylate?
The InChIKey is RRPNGCFYHHDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2,1H3.
What are the key properties of methyl 2H-benzimidazole-5-carboxylate?
methyl 2H-benzimidazole-5-carboxylate has a molecular weight of 176.17 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-benzimidazole-5-carboxylate is sourced from PubChem (CID 174308663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).