1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene

C13H18BrNO4S — CID 63205488

IUPAC1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
SMILESCC(C)C(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C13H18BrNO4S/c1-8(2)13(9(3)14)11-6-5-10(20(4,18)19)7-12(11)15(16)17/h5-9,13H,1-4H3
InChIKeyBNCZDUCOOKLDBI-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.52
Rot. Bonds5

About 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene

1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene (PubChem CID 63205488) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
PubChem CID63205488
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
SMILESCC(C)C(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C13H18BrNO4S/c1-8(2)13(9(3)14)11-6-5-10(20(4,18)19)7-12(11)15(16)17/h5-9,13H,1-4H3
InChIKeyBNCZDUCOOKLDBI-UHFFFAOYSA-N
XLogP3.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene (CID 63205488) is 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene is CC(C)C(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)Br.
What is the InChIKey of 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is BNCZDUCOOKLDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-8(2)13(9(3)14)11-6-5-10(20(4,18)19)7-12(11)15(16)17/h5-9,13H,1-4H3.
What are the key properties of 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene?
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene has a molecular weight of 364.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 63205488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).