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

C12H12N4O5 — CID 10957277

IUPAC2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid
SMILESCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C12H12N4O5/c1-15-7-4-2-3-5-8(7)16(10(19)11(20)21)12(15)14-13-6-9(17)18/h2-5,13H,6H2,1H3,(H,17,18)(H,20,21)/b14-12+
InChIKeyYTEDAFWAHDRDHY-WYMLVPIESA-N
MW292.25 g/mol
LogP-0.81
Rot. Bonds3

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

2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 10957277) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid
PubChem CID10957277
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid
SMILESCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C12H12N4O5/c1-15-7-4-2-3-5-8(7)16(10(19)11(20)21)12(15)14-13-6-9(17)18/h2-5,13H,6H2,1H3,(H,17,18)(H,20,21)/b14-12+
InChIKeyYTEDAFWAHDRDHY-WYMLVPIESA-N
XLogP-0.81
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid (CID 10957277) is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid is Cn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is YTEDAFWAHDRDHY-WYMLVPIESA-N. The full InChI is InChI=1S/C12H12N4O5/c1-15-7-4-2-3-5-8(7)16(10(19)11(20)21)12(15)14-13-6-9(17)18/h2-5,13H,6H2,1H3,(H,17,18)(H,20,21)/b14-12+.
What are the key properties of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 292.25 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-methylbenzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 10957277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).