[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate

C15H9BrN2O7 — CID 1422233

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H9BrN2O7/c16-10-3-1-9(2-4-10)14(19)8-25-15(20)12-6-5-11(17(21)22)7-13(12)18(23)24/h1-7H,8H2
InChIKeyKSYQJWVVNLMXQS-UHFFFAOYSA-N
MW409.15 g/mol
LogP3.31
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate

[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate (PubChem CID 1422233) has the molecular formula C15H9BrN2O7 and a molecular weight of 409.15 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
PubChem CID1422233
Molecular FormulaC15H9BrN2O7
Molecular Weight409.15 g/mol
Exact Mass407.96
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H9BrN2O7/c16-10-3-1-9(2-4-10)14(19)8-25-15(20)12-6-5-11(17(21)22)7-13(12)18(23)24/h1-7H,8H2
InChIKeyKSYQJWVVNLMXQS-UHFFFAOYSA-N
XLogP3.31
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-5-nitrobenzoate
CID 2306188
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
amino 2,4-dinitrobenzoate
CID 171789666
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789
2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid
CID 56691746
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate (CID 1422233) is [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate?
The InChIKey is KSYQJWVVNLMXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O7/c16-10-3-1-9(2-4-10)14(19)8-25-15(20)12-6-5-11(17(21)22)7-13(12)18(23)24/h1-7H,8H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate has a molecular weight of 409.15 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate is sourced from PubChem (CID 1422233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).