[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate

C15H11Br2NO3 — CID 71950569

IUPAC[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
SMILESO=C(OCC(=NO)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H11Br2NO3/c16-12-5-1-10(2-6-12)14(18-20)9-21-15(19)11-3-7-13(17)8-4-11/h1-8,20H,9H2
InChIKeyLBOZMWBYJSKVAK-UHFFFAOYSA-N
MW413.07 g/mol
LogP4.25
Rot. Bonds4

About [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate

[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate (PubChem CID 71950569) has the molecular formula C15H11Br2NO3 and a molecular weight of 413.07 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
PubChem CID71950569
Molecular FormulaC15H11Br2NO3
Molecular Weight413.07 g/mol
Exact Mass410.91
IUPAC Name[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
SMILESO=C(OCC(=NO)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H11Br2NO3/c16-12-5-1-10(2-6-12)14(18-20)9-21-15(19)11-3-7-13(17)8-4-11/h1-8,20H,9H2
InChIKeyLBOZMWBYJSKVAK-UHFFFAOYSA-N
XLogP4.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
CID 2625657
[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
CID 583597
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
benzyl 4-bromobenzoate
CID 603177
propyl 4-(4-bromophenyl)benzoate
CID 54182451
4-chlorobutyl 4-bromobenzoate
CID 16743393
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate (CID 71950569) is [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate is O=C(OCC(=NO)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate?
The InChIKey is LBOZMWBYJSKVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO3/c16-12-5-1-10(2-6-12)14(18-20)9-21-15(19)11-3-7-13(17)8-4-11/h1-8,20H,9H2.
What are the key properties of [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate?
[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate has a molecular weight of 413.07 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate is sourced from PubChem (CID 71950569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).