2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid

C10H9N3O4 — CID 6907785

IUPAC2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
SMILESNC(=O)C(=O)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C10H9N3O4/c11-8(14)9(15)13-12-5-6-3-1-2-4-7(6)10(16)17/h1-5H,(H2,11,14)(H,13,15)(H,16,17)/b12-5+
InChIKeyIALHLDXXDBFXPG-LFYBBSHMSA-N
MW235.20 g/mol
LogP-0.68
Rot. Bonds3

About 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid

2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid (PubChem CID 6907785) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
PubChem CID6907785
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
SMILESNC(=O)C(=O)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C10H9N3O4/c11-8(14)9(15)13-12-5-6-3-1-2-4-7(6)10(16)17/h1-5H,(H2,11,14)(H,13,15)(H,16,17)/b12-5+
InChIKeyIALHLDXXDBFXPG-LFYBBSHMSA-N
XLogP-0.68
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2-iodophenyl)methylideneamino]oxamide
CID 6910277
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 94847399
2-[(Z)-[[(2S)-2-hydroxypropanoyl]hydrazinylidene]methyl]benzoic acid
CID 5403628
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3722549
2-[(Z)-[[2-(4-aminophenyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 110515207
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168534939
2-[(Z)-(cyclopentanecarbonylhydrazinylidene)methyl]benzoic acid
CID 26871360
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid (CID 6907785) is 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid is NC(=O)C(=O)N/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid?
The InChIKey is IALHLDXXDBFXPG-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-8(14)9(15)13-12-5-6-3-1-2-4-7(6)10(16)17/h1-5H,(H2,11,14)(H,13,15)(H,16,17)/b12-5+.
What are the key properties of 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid?
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid has a molecular weight of 235.20 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6907785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).