2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid

C16H10N4O4 — CID 67915177

IUPAC2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3nc4c(C(=O)O)cccc4[nH]3)nc12
InChIInChI=1S/C16H10N4O4/c21-15(22)7-3-1-5-9-11(7)19-13(17-9)14-18-10-6-2-4-8(16(23)24)12(10)20-14/h1-6H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyNZYMTEPMKOQBBG-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.50
Rot. Bonds3

About 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid

2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 67915177) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID67915177
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3nc4c(C(=O)O)cccc4[nH]3)nc12
InChIInChI=1S/C16H10N4O4/c21-15(22)7-3-1-5-9-11(7)19-13(17-9)14-18-10-6-2-4-8(16(23)24)12(10)20-14/h1-6H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyNZYMTEPMKOQBBG-UHFFFAOYSA-N
XLogP2.50
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid (CID 67915177) is 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3nc4c(C(=O)O)cccc4[nH]3)nc12.
What is the InChIKey of 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is NZYMTEPMKOQBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c21-15(22)7-3-1-5-9-11(7)19-13(17-9)14-18-10-6-2-4-8(16(23)24)12(10)20-14/h1-6H,(H,17,19)(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid?
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67915177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).