[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C15H10BrNO6 — CID 1421555

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrNO6/c16-10-3-6-13(18)12(7-10)15(20)23-8-14(19)9-1-4-11(5-2-9)17(21)22/h1-7,18H,8H2
InChIKeyVVVGQYJQSKZHMA-UHFFFAOYSA-N
MW380.15 g/mol
LogP3.10
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 1421555) has the molecular formula C15H10BrNO6 and a molecular weight of 380.15 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID1421555
Molecular FormulaC15H10BrNO6
Molecular Weight380.15 g/mol
Exact Mass378.97
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrNO6/c16-10-3-6-13(18)12(7-10)15(20)23-8-14(19)9-1-4-11(5-2-9)17(21)22/h1-7,18H,8H2
InChIKeyVVVGQYJQSKZHMA-UHFFFAOYSA-N
XLogP3.10
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 1421555) is [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is VVVGQYJQSKZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO6/c16-10-3-6-13(18)12(7-10)15(20)23-8-14(19)9-1-4-11(5-2-9)17(21)22/h1-7,18H,8H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 380.15 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 1421555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).