1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene

C11H14BrNO4S — CID 104522159

IUPAC1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
SMILESCC(C(Br)Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H14BrNO4S/c1-8(18(2,16)17)10(12)7-9-5-3-4-6-11(9)13(14)15/h3-6,8,10H,7H2,1-2H3
InChIKeyHUGNDIOZRBNLDG-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene

1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene (PubChem CID 104522159) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
PubChem CID104522159
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
SMILESCC(C(Br)Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H14BrNO4S/c1-8(18(2,16)17)10(12)7-9-5-3-4-6-11(9)13(14)15/h3-6,8,10H,7H2,1-2H3
InChIKeyHUGNDIOZRBNLDG-UHFFFAOYSA-N
XLogP2.33
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene (CID 104522159) is 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene is CC(C(Br)Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene?
The InChIKey is HUGNDIOZRBNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-8(18(2,16)17)10(12)7-9-5-3-4-6-11(9)13(14)15/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene?
1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene has a molecular weight of 336.21 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene is sourced from PubChem (CID 104522159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).