4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid

C10H8N2O4 — CID 18354914

IUPAC4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
SMILESCOC(=O)c1cccc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C10H8N2O4/c1-16-10(15)5-3-2-4-6-7(5)12-8(11-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyCQFCSOARXQLIBT-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.05
Rot. Bonds2

About 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid

4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid (PubChem CID 18354914) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
PubChem CID18354914
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
SMILESCOC(=O)c1cccc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C10H8N2O4/c1-16-10(15)5-3-2-4-6-7(5)12-8(11-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyCQFCSOARXQLIBT-UHFFFAOYSA-N
XLogP1.05
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
CID 130956320
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 2723751
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
CID 135165634
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(2,4,6-trimethylanilino)-1H-benzimidazole-4-carboxylate
CID 143959536
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid (CID 18354914) is 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid is COC(=O)c1cccc2[nH]c(C(=O)O)nc12.
What is the InChIKey of 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid?
The InChIKey is CQFCSOARXQLIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-16-10(15)5-3-2-4-6-7(5)12-8(11-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid?
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 18354914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).