3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid

C12H13NO6 — CID 10333181

IUPAC3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
SMILESO=C(CC(Cc1cccc(C(=O)O)c1)C(=O)O)NO
InChIInChI=1S/C12H13NO6/c14-10(13-19)6-9(12(17)18)5-7-2-1-3-8(4-7)11(15)16/h1-4,9,19H,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyASQYLFUIVYAGLZ-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.52
Rot. Bonds6

About 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid

3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid (PubChem CID 10333181) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
PubChem CID10333181
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
SMILESO=C(CC(Cc1cccc(C(=O)O)c1)C(=O)O)NO
InChIInChI=1S/C12H13NO6/c14-10(13-19)6-9(12(17)18)5-7-2-1-3-8(4-7)11(15)16/h1-4,9,19H,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyASQYLFUIVYAGLZ-UHFFFAOYSA-N
XLogP0.52
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate
CID 158389680
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-(2,5,5-trifluoropent-3-enyl)benzoic acid
CID 175473625
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid?
The IUPAC name of 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid (CID 10333181) is 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid.
What is the SMILES notation for 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid?
The canonical SMILES for 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid is O=C(CC(Cc1cccc(C(=O)O)c1)C(=O)O)NO.
What is the InChIKey of 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid?
The InChIKey is ASQYLFUIVYAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-10(13-19)6-9(12(17)18)5-7-2-1-3-8(4-7)11(15)16/h1-4,9,19H,5-6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid?
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid is sourced from PubChem (CID 10333181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).