methyl 1H-benzimidazole-2-carboxylate

C9H8N2O2 — CID 576526

IUPACmethyl 1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11)
InChIKeyLKUBWDNDGBVKFK-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.35
Rot. Bonds1

About methyl 1H-benzimidazole-2-carboxylate

methyl 1H-benzimidazole-2-carboxylate (PubChem CID 576526) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1H-benzimidazole-2-carboxylate
PubChem CID576526
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11)
InChIKeyLKUBWDNDGBVKFK-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 1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 1H-benzimidazole-2-carboxylate (CID 576526) is methyl 1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 1H-benzimidazole-2-carboxylate is COC(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl 1H-benzimidazole-2-carboxylate?
The InChIKey is LKUBWDNDGBVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11).
What are the key properties of methyl 1H-benzimidazole-2-carboxylate?
methyl 1H-benzimidazole-2-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 1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 576526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).