ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate

C12H12BrNO5 — CID 169304908

IUPACethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,15H,3H2,1-2H3/b11-7+
InChIKeyPPZBYHVUSQLJRB-YRNVUSSQSA-N
MW330.13 g/mol
LogP3.21
Rot. Bonds4

About ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate

ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate (PubChem CID 169304908) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
PubChem CID169304908
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Nameethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,15H,3H2,1-2H3/b11-7+
InChIKeyPPZBYHVUSQLJRB-YRNVUSSQSA-N
XLogP3.21
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
[3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate
CID 3527756
1-(4-bromo-2-nitrophenyl)ethanimine
CID 90202118
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
CID 141076588
[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
CID 139193392
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate (CID 169304908) is ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate is CCOC(=O)/C(=C(\C)O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate?
The InChIKey is PPZBYHVUSQLJRB-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,15H,3H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate?
ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate has a molecular weight of 330.13 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 169304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).