methyl 3H-benzimidazole-5-carboxylate

C9H8N2O2 — CID 2779733

IUPACmethyl 3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKeyWJHHIVYNOVTVGY-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.35
Rot. Bonds1

About methyl 3H-benzimidazole-5-carboxylate

methyl 3H-benzimidazole-5-carboxylate (PubChem CID 2779733) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3H-benzimidazole-5-carboxylate
PubChem CID2779733
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKeyWJHHIVYNOVTVGY-UHFFFAOYSA-N
XLogP1.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 3H-benzimidazole-5-carboxylate (CID 2779733) is methyl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 3H-benzimidazole-5-carboxylate?
The InChIKey is WJHHIVYNOVTVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11).
What are the key properties of methyl 3H-benzimidazole-5-carboxylate?
methyl 3H-benzimidazole-5-carboxylate has a molecular weight of 176.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 2779733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).