2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine

C12H16BrN2O5S- — CID 159518686

IUPAC2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine
SMILESCNO.O=C(c1ccc(Br)c(S(=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C11H12BrNO4S.CH5NO/c12-9-2-1-8(7-10(9)18(15)16)11(14)13-3-5-17-6-4-13;1-2-3/h1-2,7H,3-6H2,(H,15,16);2-3H,1H3/p-1
InChIKeyRXUJSIPGTFCBDN-UHFFFAOYSA-M
MW380.24 g/mol
LogP0.75
Rot. Bonds2

About 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine

2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine (PubChem CID 159518686) has the molecular formula C12H16BrN2O5S- and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine.

Molecular Properties

Compound Name2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine
PubChem CID159518686
Molecular FormulaC12H16BrN2O5S-
Molecular Weight380.24 g/mol
Exact Mass379.00
IUPAC Name2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine
SMILESCNO.O=C(c1ccc(Br)c(S(=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C11H12BrNO4S.CH5NO/c12-9-2-1-8(7-10(9)18(15)16)11(14)13-3-5-17-6-4-13;1-2-3/h1-2,7H,3-6H2,(H,15,16);2-3H,1H3/p-1
InChIKeyRXUJSIPGTFCBDN-UHFFFAOYSA-M
XLogP0.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
CID 158838647
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
[3-(hydroxyamino)phenyl]-morpholin-4-ylmethanone
CID 59690262
lithium 4-(morpholine-4-carbonyl)benzoate
CID 142428468
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
3-bromo-2-hydroxy-5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 56566780
[2,5-dibromo-4-(morpholine-4-carbonyl)phenyl]-morpholin-4-ylmethanone
CID 30482005
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
(3,4-dimethylphenyl)-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110365079
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The IUPAC name of 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine (CID 159518686) is 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine.
What is the SMILES notation for 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The canonical SMILES for 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine is CNO.O=C(c1ccc(Br)c(S(=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The InChIKey is RXUJSIPGTFCBDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12BrNO4S.CH5NO/c12-9-2-1-8(7-10(9)18(15)16)11(14)13-3-5-17-6-4-13;1-2-3/h1-2,7H,3-6H2,(H,15,16);2-3H,1H3/p-1.
What are the key properties of 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine?
2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine has a molecular weight of 380.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine is sourced from PubChem (CID 159518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).