1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone

C12H14BrNO6S — CID 116541744

IUPAC1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H14BrNO6S/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)20-4-3-5-21(2,18)19/h6-7H,3-5H2,1-2H3
InChIKeyCDQFJQOLXRRDGU-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.37
Rot. Bonds7

About 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone

1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone (PubChem CID 116541744) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
PubChem CID116541744
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H14BrNO6S/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)20-4-3-5-21(2,18)19/h6-7H,3-5H2,1-2H3
InChIKeyCDQFJQOLXRRDGU-UHFFFAOYSA-N
XLogP2.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone (CID 116541744) is 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone?
The InChIKey is CDQFJQOLXRRDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-8(15)10-6-9(13)7-11(14(16)17)12(10)20-4-3-5-21(2,18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone?
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone has a molecular weight of 380.22 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 116541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).