(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium

C8H12BrN2O5S+ — CID 58662967

IUPAC(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium
SMILESC/N=C(\C(=O)CBr)C(=O)S(=O)(=O)OC=[N+](C)C
InChIInChI=1S/C8H12BrN2O5S/c1-10-7(6(12)4-9)8(13)17(14,15)16-5-11(2)3/h5H,4H2,1-3H3/q+1/b10-7+
InChIKeyPORLPEIVGKGWFY-JXMROGBWSA-N
MW328.16 g/mol
LogP-0.81
Rot. Bonds5

About (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium

(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium (PubChem CID 58662967) has the molecular formula C8H12BrN2O5S+ and a molecular weight of 328.16 g/mol. Its IUPAC name is (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium.

Molecular Properties

Compound Name(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium
PubChem CID58662967
Molecular FormulaC8H12BrN2O5S+
Molecular Weight328.16 g/mol
Exact Mass326.96
IUPAC Name(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium
SMILESC/N=C(\C(=O)CBr)C(=O)S(=O)(=O)OC=[N+](C)C
InChIInChI=1S/C8H12BrN2O5S/c1-10-7(6(12)4-9)8(13)17(14,15)16-5-11(2)3/h5H,4H2,1-3H3/q+1/b10-7+
InChIKeyPORLPEIVGKGWFY-JXMROGBWSA-N
XLogP-0.81
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium?
The IUPAC name of (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium (CID 58662967) is (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium.
What is the SMILES notation for (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium?
The canonical SMILES for (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium is C/N=C(\C(=O)CBr)C(=O)S(=O)(=O)OC=[N+](C)C.
What is the InChIKey of (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium?
The InChIKey is PORLPEIVGKGWFY-JXMROGBWSA-N. The full InChI is InChI=1S/C8H12BrN2O5S/c1-10-7(6(12)4-9)8(13)17(14,15)16-5-11(2)3/h5H,4H2,1-3H3/q+1/b10-7+.
What are the key properties of (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium?
(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium has a molecular weight of 328.16 g/mol, XLogP of -0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium is sourced from PubChem (CID 58662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).