[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate

C13H12N2O5 — CID 6745359

IUPAC[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate
SMILESO=C1C(=NO)CC(OC(=O)c2ccccc2)CC1=NO
InChIInChI=1S/C13H12N2O5/c16-12-10(14-18)6-9(7-11(12)15-19)20-13(17)8-4-2-1-3-5-8/h1-5,9,18-19H,6-7H2
InChIKeyMZUAYSDBSKYJKQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.24
Rot. Bonds2

About [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate

[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate (PubChem CID 6745359) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate
PubChem CID6745359
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate
SMILESO=C1C(=NO)CC(OC(=O)c2ccccc2)CC1=NO
InChIInChI=1S/C13H12N2O5/c16-12-10(14-18)6-9(7-11(12)15-19)20-13(17)8-4-2-1-3-5-8/h1-5,9,18-19H,6-7H2
InChIKeyMZUAYSDBSKYJKQ-UHFFFAOYSA-N
XLogP1.24
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(Benzoyloxy)cyclohexanone
CID 242677
1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)
CID 86537
2-[(4-Hydroxyiminocyclohexyl)methoxycarbonyl]benzoic acid
CID 280702
4-[(Benzoyloxy)imino]cyclohexa-2,5-dien-1-one
CID 264829
Xeppcvkkxlbyar-uhfffaoysa-
CID 13334008
(4-Hydroxyiminocyclohexyl) benzoate
CID 570653
[2-(2,2,2-Trifluoroacetyl)iminocyclohexyl] benzoate
CID 134843169
[4-(Dicyanomethylidene)cyclohexyl] benzoate
CID 822386
2-methylbenzo-1,4-quinone 4-(O-benzoyloxime)
CID 5333752
3,5-Bis(hydroxyimino)-4-oxocyclohexyl benzoate
CID 9566784
[(Z)-C-[(2E)-2-amino-2-hydroxyiminoethyl]-N-benzoyloxycarbonimidoyl] benzoate
CID 9569314
cyclohexanone O-benzoyloxime
CID 4948322

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate?
The IUPAC name of [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate (CID 6745359) is [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate.
What is the SMILES notation for [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate?
The canonical SMILES for [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate is O=C1C(=NO)CC(OC(=O)c2ccccc2)CC1=NO.
What is the InChIKey of [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate?
The InChIKey is MZUAYSDBSKYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-12-10(14-18)6-9(7-11(12)15-19)20-13(17)8-4-2-1-3-5-8/h1-5,9,18-19H,6-7H2.
What are the key properties of [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate?
[3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate has a molecular weight of 276.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(hydroxyimino)-4-oxocyclohexyl] benzoate is sourced from PubChem (CID 6745359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).