2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one

C11H12BrNO5S — CID 102549908

IUPAC2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
SMILESCCC(Br)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyWCFAMINASUSPJV-UHFFFAOYSA-N
MW350.19 g/mol
LogP2.32
Rot. Bonds5

About 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one

2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one (PubChem CID 102549908) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
PubChem CID102549908
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
SMILESCCC(Br)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyWCFAMINASUSPJV-UHFFFAOYSA-N
XLogP2.32
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
CID 102549925
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
ethane;methyl 3-nitrobenzoate
CID 166455377
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one?
The IUPAC name of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one (CID 102549908) is 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one.
What is the SMILES notation for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one?
The canonical SMILES for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one is CCC(Br)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one?
The InChIKey is WCFAMINASUSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one?
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one has a molecular weight of 350.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one is sourced from PubChem (CID 102549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).