benzamido 3-oxobutanoate

C11H11NO4 — CID 15049275

IUPACbenzamido 3-oxobutanoate
SMILESCC(=O)CC(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-8(13)7-10(14)16-12-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,15)
InChIKeyFJXPNAXJEAXULQ-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.85
Rot. Bonds3

About benzamido 3-oxobutanoate

benzamido 3-oxobutanoate (PubChem CID 15049275) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is benzamido 3-oxobutanoate.

Molecular Properties

Compound Namebenzamido 3-oxobutanoate
PubChem CID15049275
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namebenzamido 3-oxobutanoate
SMILESCC(=O)CC(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-8(13)7-10(14)16-12-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,15)
InChIKeyFJXPNAXJEAXULQ-UHFFFAOYSA-N
XLogP0.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzohydroxamic acid
CID 10313
N-hydroxy-4-methylbenzamide
CID 426839
Benzadox
CID 21322
Potassium benzohydroxamate
CID 3808331
Terephthalyldihydroxamic acid
CID 88356
N-hydroxy-3-methylbenzamide
CID 4288771
N-hydroxy-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88345263
N-Methoxybenzamide
CID 12355457
4-Acetylbenzamide
CID 11159497
Sodium Benzohydroxamate Hydrate
CID 23684627
Benzamide, N-(acetyloxy)-N-ethoxy-
CID 154235
N-Benzoyl-O-allylhydroxylamine
CID 12236766

Frequently Asked Questions

What is the IUPAC name of benzamido 3-oxobutanoate?
The IUPAC name of benzamido 3-oxobutanoate (CID 15049275) is benzamido 3-oxobutanoate.
What is the SMILES notation for benzamido 3-oxobutanoate?
The canonical SMILES for benzamido 3-oxobutanoate is CC(=O)CC(=O)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido 3-oxobutanoate?
The InChIKey is FJXPNAXJEAXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(13)7-10(14)16-12-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,15).
What are the key properties of benzamido 3-oxobutanoate?
benzamido 3-oxobutanoate has a molecular weight of 221.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 3-oxobutanoate is sourced from PubChem (CID 15049275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).