(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine

C8H14Br2N2O7 — CID 172982352

IUPAC(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine
SMILESCO/N=C(/CBr)C(=O)O.CON.O=C(O)C(=O)CBr
InChIInChI=1S/C4H6BrNO3.C3H3BrO3.CH5NO/c1-9-6-3(2-5)4(7)8;4-1-2(5)3(6)7;1-3-2/h2H2,1H3,(H,7,8);1H2,(H,6,7);2H2,1H3/b6-3-;;
InChIKeyFXUQNMKUIAGZKJ-OBEZLJEISA-N
MW410.02 g/mol
LogP0.01
Rot. Bonds5

About (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine

(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine (PubChem CID 172982352) has the molecular formula C8H14Br2N2O7 and a molecular weight of 410.02 g/mol. Its IUPAC name is (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine.

Molecular Properties

Compound Name(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine
PubChem CID172982352
Molecular FormulaC8H14Br2N2O7
Molecular Weight410.02 g/mol
Exact Mass407.92
IUPAC Name(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine
SMILESCO/N=C(/CBr)C(=O)O.CON.O=C(O)C(=O)CBr
InChIInChI=1S/C4H6BrNO3.C3H3BrO3.CH5NO/c1-9-6-3(2-5)4(7)8;4-1-2(5)3(6)7;1-3-2/h2H2,1H3,(H,7,8);1H2,(H,6,7);2H2,1H3/b6-3-;;
InChIKeyFXUQNMKUIAGZKJ-OBEZLJEISA-N
XLogP0.01
TPSA148.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.02
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine?
The IUPAC name of (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine (CID 172982352) is (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine.
What is the SMILES notation for (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine?
The canonical SMILES for (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine is CO/N=C(/CBr)C(=O)O.CON.O=C(O)C(=O)CBr.
What is the InChIKey of (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine?
The InChIKey is FXUQNMKUIAGZKJ-OBEZLJEISA-N. The full InChI is InChI=1S/C4H6BrNO3.C3H3BrO3.CH5NO/c1-9-6-3(2-5)4(7)8;4-1-2(5)3(6)7;1-3-2/h2H2,1H3,(H,7,8);1H2,(H,6,7);2H2,1H3/b6-3-;;.
What are the key properties of (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine?
(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine has a molecular weight of 410.02 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine is sourced from PubChem (CID 172982352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).