1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)

C16H13NO3 — CID 86537

IUPAC[(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
SMILESCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChIInChI=1S/C16H13NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZNZDJSGUWLGTLA-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.30
Rot. Bonds5

About 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)

1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) (PubChem CID 86537) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is [(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate.

Molecular Properties

Compound Name1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)
PubChem CID86537
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name[(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
SMILESCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChIInChI=1S/C16H13NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZNZDJSGUWLGTLA-UHFFFAOYSA-N
XLogP3.30
TPSA55.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity377

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
CID 67122
4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
benzaldehyde O-benzoyloxime
CID 11206881
Poloxin
CID 9613592
1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
[(Z)-[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 5879493
3-(4-methylphenyl)-4-(3-phenyl-2-propen-1-ylidene)-5(4H)-isoxazolone
CID 2263521
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-{[(4-Fluorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5525181
1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952

Frequently Asked Questions

What is the IUPAC name of 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)?
The IUPAC name of 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) (CID 86537) is [(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate.
What is the SMILES notation for 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)?
The canonical SMILES for 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) is CC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2.
What is the InChIKey of 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)?
The InChIKey is ZNZDJSGUWLGTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)?
1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) has a molecular weight of 267.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime) is sourced from PubChem (CID 86537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).