4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid

C12H12N2O4 — CID 135928508

IUPAC4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
SMILESCC(=O)C(=N\O)/C(C)=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-5-3-9(4-6-10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-
InChIKeyGTMZQRGUGDQZEQ-SWTVTYKQSA-N
MW248.24 g/mol
LogP1.90
Rot. Bonds4

About 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid

4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid (PubChem CID 135928508) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
PubChem CID135928508
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
SMILESCC(=O)C(=N\O)/C(C)=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-5-3-9(4-6-10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-
InChIKeyGTMZQRGUGDQZEQ-SWTVTYKQSA-N
XLogP1.90
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid (CID 135928508) is 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid is CC(=O)C(=N\O)/C(C)=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The InChIKey is GTMZQRGUGDQZEQ-SWTVTYKQSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-5-3-9(4-6-10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-.
What are the key properties of 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135928508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).