4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid

C9H8N2O4 — CID 6900884

IUPAC4-[[(2E)-2-hydroxyiminoacetyl]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)/b10-5+
InChIKeySDTJRMCHWCUSBN-BJMVGYQFSA-N
MW208.17 g/mol
LogP0.78
Rot. Bonds3

About 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid

4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid (PubChem CID 6900884) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid
PubChem CID6900884
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name4-[[(2E)-2-hydroxyiminoacetyl]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)/b10-5+
InChIKeySDTJRMCHWCUSBN-BJMVGYQFSA-N
XLogP0.78
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid (CID 6900884) is 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid is O=C(/C=N/O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid?
The InChIKey is SDTJRMCHWCUSBN-BJMVGYQFSA-N. 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)/b10-5+.
What are the key properties of 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid?
4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid has a molecular weight of 208.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid is sourced from PubChem (CID 6900884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).