2-(4-bromophenyl)sulfanyl-3-nitropyridine

C11H7BrN2O2S — CID 901288

IUPAC2-(4-bromophenyl)sulfanyl-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H
InChIKeyALXMJLHAUALJAS-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.90
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-3-nitropyridine

2-(4-bromophenyl)sulfanyl-3-nitropyridine (PubChem CID 901288) has the molecular formula C11H7BrN2O2S and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-3-nitropyridine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-3-nitropyridine
PubChem CID901288
Molecular FormulaC11H7BrN2O2S
Molecular Weight311.16 g/mol
Exact Mass309.94
IUPAC Name2-(4-bromophenyl)sulfanyl-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H
InChIKeyALXMJLHAUALJAS-UHFFFAOYSA-N
XLogP3.90
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.90
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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Related Compounds

2-(Benzylthio)-3-nitropyridine
CID 507300
2-[(4-Chlorophenyl)thio]-3-nitropyridine
CID 2774370
5-Nitro-2-pyridin-2-ylsulfanylpyridine
CID 2801413
3-Nitro-2-pyridyl phenyl sulfone
CID 371687
3-Nitro-2-[(4-methylphenyl)sulfanyl]pyridine
CID 737274
2-(4-Bromo-3-methylphenyl)sulfonyl-5-nitropyridine
CID 1214500
5-Nitro-2-(phenylsulfonyl)pyridine
CID 1477595
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329
2-[(4-Bromo-3-methylphenyl)sulfanyl]-5-nitropyridine
CID 901292
5-Nitro-2-[(2-methylphenyl)sulfanyl]pyridine
CID 902014
3-Amino-2-({5-nitropyridin-2-yl}thio)pyridine
CID 901969

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-3-nitropyridine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-3-nitropyridine (CID 901288) is 2-(4-bromophenyl)sulfanyl-3-nitropyridine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-3-nitropyridine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-3-nitropyridine is O=[N+]([O-])c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-3-nitropyridine?
The InChIKey is ALXMJLHAUALJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2S/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-3-nitropyridine?
2-(4-bromophenyl)sulfanyl-3-nitropyridine has a molecular weight of 311.16 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-3-nitropyridine is sourced from PubChem (CID 901288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).