4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid

C9H7N2O4- — CID 54685581

IUPAC4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid
SMILESO=C(/C=N\[O-])Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/p-1/b10-5-
InChIKeySDTJRMCHWCUSBN-YHYXMXQVSA-M
MW207.17 g/mol
LogP0.89
Rot. Bonds3

About 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid

4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid (PubChem CID 54685581) has the molecular formula C9H7N2O4- and a molecular weight of 207.17 g/mol. Its IUPAC name is 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid
PubChem CID54685581
Molecular FormulaC9H7N2O4-
Molecular Weight207.17 g/mol
Exact Mass207.04
IUPAC Name4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid
SMILESO=C(/C=N\[O-])Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/p-1/b10-5-
InChIKeySDTJRMCHWCUSBN-YHYXMXQVSA-M
XLogP0.89
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid (CID 54685581) is 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid is O=C(/C=N\[O-])Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid?
The InChIKey is SDTJRMCHWCUSBN-YHYXMXQVSA-M. The full InChI is InChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/p-1/b10-5-.
What are the key properties of 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid?
4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid has a molecular weight of 207.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-oxidoiminoacetyl]amino]benzoic acid is sourced from PubChem (CID 54685581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).