2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine

C12H9BrN2O2S — CID 901292

IUPAC2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cn2)ccc1Br
InChIInChI=1S/C12H9BrN2O2S/c1-8-6-10(3-4-11(8)13)18-12-5-2-9(7-14-12)15(16)17/h2-7H,1H3
InChIKeyCXYHADUZSYMTJD-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.21
Rot. Bonds3

About 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine

2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine (PubChem CID 901292) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine
PubChem CID901292
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cn2)ccc1Br
InChIInChI=1S/C12H9BrN2O2S/c1-8-6-10(3-4-11(8)13)18-12-5-2-9(7-14-12)15(16)17/h2-7H,1H3
InChIKeyCXYHADUZSYMTJD-UHFFFAOYSA-N
XLogP4.21
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine?
The IUPAC name of 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine (CID 901292) is 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine is Cc1cc(Sc2ccc([N+](=O)[O-])cn2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine?
The InChIKey is CXYHADUZSYMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-8-6-10(3-4-11(8)13)18-12-5-2-9(7-14-12)15(16)17/h2-7H,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine?
2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine has a molecular weight of 325.19 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)sulfanyl-5-nitropyridine is sourced from PubChem (CID 901292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).