2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid

C12H10BrNO7 — CID 71120461

IUPAC2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO7/c1-2-21-12(18)9(11(16)17)10(15)7-4-3-6(13)5-8(7)14(19)20/h3-5,9H,2H2,1H3,(H,16,17)
InChIKeyXYKYLWZBGCGXJX-UHFFFAOYSA-N
MW360.12 g/mol
LogP1.80
Rot. Bonds6

About 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid

2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid (PubChem CID 71120461) has the molecular formula C12H10BrNO7 and a molecular weight of 360.12 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
PubChem CID71120461
Molecular FormulaC12H10BrNO7
Molecular Weight360.12 g/mol
Exact Mass358.96
IUPAC Name2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO7/c1-2-21-12(18)9(11(16)17)10(15)7-4-3-6(13)5-8(7)14(19)20/h3-5,9H,2H2,1H3,(H,16,17)
InChIKeyXYKYLWZBGCGXJX-UHFFFAOYSA-N
XLogP1.80
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
CID 169304908
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CID 54118611
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
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ethyl 4-fluoro-2-nitrobenzoate
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ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
CID 111859448
[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
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ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid (CID 71120461) is 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)C(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is XYKYLWZBGCGXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO7/c1-2-21-12(18)9(11(16)17)10(15)7-4-3-6(13)5-8(7)14(19)20/h3-5,9H,2H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid?
2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 360.12 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 71120461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).