(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate

C15H12BrNO3 — CID 689834

IUPAC(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate
SMILESO=C(OCC(=NO)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-13-8-6-12(7-9-13)15(18)20-10-14(17-19)11-4-2-1-3-5-11/h1-9,19H,10H2
InChIKeyNPVICPBISALKGU-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.48
Rot. Bonds4

About (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate

(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate (PubChem CID 689834) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate
PubChem CID689834
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate
SMILESO=C(OCC(=NO)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-13-8-6-12(7-9-13)15(18)20-10-14(17-19)11-4-2-1-3-5-11/h1-9,19H,10H2
InChIKeyNPVICPBISALKGU-UHFFFAOYSA-N
XLogP3.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate?
The IUPAC name of (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate (CID 689834) is (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate.
What is the SMILES notation for (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate?
The canonical SMILES for (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate is O=C(OCC(=NO)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate?
The InChIKey is NPVICPBISALKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-13-8-6-12(7-9-13)15(18)20-10-14(17-19)11-4-2-1-3-5-11/h1-9,19H,10H2.
What are the key properties of (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate?
(2-hydroxyimino-2-phenylethyl) 4-bromobenzoate has a molecular weight of 334.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyimino-2-phenylethyl) 4-bromobenzoate is sourced from PubChem (CID 689834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).