4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid

C7H8BrNO4 — CID 88744471

IUPAC4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
SMILESC=CCON=C(C(=O)O)C(=O)CBr
InChIInChI=1S/C7H8BrNO4/c1-2-3-13-9-6(7(11)12)5(10)4-8/h2H,1,3-4H2,(H,11,12)
InChIKeyXWFBUGXYRQDHJE-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.59
Rot. Bonds6

About 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid

4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid (PubChem CID 88744471) has the molecular formula C7H8BrNO4 and a molecular weight of 250.05 g/mol. Its IUPAC name is 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid.

Molecular Properties

Compound Name4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
PubChem CID88744471
Molecular FormulaC7H8BrNO4
Molecular Weight250.05 g/mol
Exact Mass248.96
IUPAC Name4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
SMILESC=CCON=C(C(=O)O)C(=O)CBr
InChIInChI=1S/C7H8BrNO4/c1-2-3-13-9-6(7(11)12)5(10)4-8/h2H,1,3-4H2,(H,11,12)
InChIKeyXWFBUGXYRQDHJE-UHFFFAOYSA-N
XLogP0.59
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoxyiminopropanedioate;silver
CID 118523482
disilver;2-prop-2-enoxyiminopropanedioate
CID 118523479
2-prop-2-enoxyiminopropanoic acid
CID 54318593
ethyl 3-bromo-2-prop-2-enoxyiminopropanoate
CID 118021342
(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
CID 88723475
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
N-prop-2-enoxypentan-3-imine
CID 174974673
2-methoxyimino-3-oxohexanoic acid
CID 57203459
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine
CID 172982352
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid?
The IUPAC name of 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid (CID 88744471) is 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid.
What is the SMILES notation for 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid?
The canonical SMILES for 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid is C=CCON=C(C(=O)O)C(=O)CBr.
What is the InChIKey of 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid?
The InChIKey is XWFBUGXYRQDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO4/c1-2-3-13-9-6(7(11)12)5(10)4-8/h2H,1,3-4H2,(H,11,12).
What are the key properties of 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid?
4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid has a molecular weight of 250.05 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid is sourced from PubChem (CID 88744471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).