2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

C13H12N4O7 — CID 11759483

IUPAC2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(CC(=O)O)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C13H12N4O7/c18-9(19)5-14-15-13-16(6-10(20)21)7-3-1-2-4-8(7)17(13)11(22)12(23)24/h1-4,14H,5-6H2,(H,18,19)(H,20,21)(H,23,24)/b15-13+
InChIKeyLEELBDRTTZHSRW-FYWRMAATSA-N
MW336.26 g/mol
LogP-1.26
Rot. Bonds5

About 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 11759483) has the molecular formula C13H12N4O7 and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID11759483
Molecular FormulaC13H12N4O7
Molecular Weight336.26 g/mol
Exact Mass336.07
IUPAC Name2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(CC(=O)O)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C13H12N4O7/c18-9(19)5-14-15-13-16(6-10(20)21)7-3-1-2-4-8(7)17(13)11(22)12(23)24/h1-4,14H,5-6H2,(H,18,19)(H,20,21)(H,23,24)/b15-13+
InChIKeyLEELBDRTTZHSRW-FYWRMAATSA-N
XLogP-1.26
TPSA163.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (CID 11759483) is 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(CC(=O)O)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is LEELBDRTTZHSRW-FYWRMAATSA-N. The full InChI is InChI=1S/C13H12N4O7/c18-9(19)5-14-15-13-16(6-10(20)21)7-3-1-2-4-8(7)17(13)11(22)12(23)24/h1-4,14H,5-6H2,(H,18,19)(H,20,21)(H,23,24)/b15-13+.
What are the key properties of 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 336.26 g/mol, XLogP of -1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-(carboxymethyl)-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 11759483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).