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

C12H12N2O4 — CID 135928507

IUPAC2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
SMILESCC(=O)C(=N\O)/C(C)=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-6-4-3-5-9(10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-
InChIKeySOEHNIFDNIDPGE-SWTVTYKQSA-N
MW248.24 g/mol
LogP1.90
Rot. Bonds4

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

2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid (PubChem CID 135928507) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
PubChem CID135928507
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
SMILESCC(=O)C(=N\O)/C(C)=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-6-4-3-5-9(10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-
InChIKeySOEHNIFDNIDPGE-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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Related Compounds

4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
CID 135928508
2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid
CID 46708443
ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
CID 143804367
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125454343
2-(sulfonylamino)benzoic acid
CID 19737501
2-[(2E)-2-hydroxyiminopropyl]benzoic acid
CID 55250542
2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid
CID 135460686
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
CID 174469049
CID 174469049
3-phenyliminobutan-2-one
CID 12823040

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid (CID 135928507) is 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid is CC(=O)C(=N\O)/C(C)=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
The InChIKey is SOEHNIFDNIDPGE-SWTVTYKQSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(11(14-18)8(2)15)13-10-6-4-3-5-9(10)12(16)17/h3-6,18H,1-2H3,(H,16,17)/b13-7+,14-11-.
What are the key properties of 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid?
2-[[(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 2-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135928507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).