4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol

C11H7BrN2O3S — CID 61227488

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cnc1Sc1ccc(O)cc1
InChIInChI=1S/C11H7BrN2O3S/c12-7-5-10(14(16)17)11(13-6-7)18-9-3-1-8(15)2-4-9/h1-6,15H
InChIKeyDRROBGVJALVBIF-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.61
Rot. Bonds3

About 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol

4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol (PubChem CID 61227488) has the molecular formula C11H7BrN2O3S and a molecular weight of 327.16 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
PubChem CID61227488
Molecular FormulaC11H7BrN2O3S
Molecular Weight327.16 g/mol
Exact Mass325.94
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cnc1Sc1ccc(O)cc1
InChIInChI=1S/C11H7BrN2O3S/c12-7-5-10(14(16)17)11(13-6-7)18-9-3-1-8(15)2-4-9/h1-6,15H
InChIKeyDRROBGVJALVBIF-UHFFFAOYSA-N
XLogP3.61
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 62026506
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 61229419
4-[(5-bromo-3-nitro-2-pyridinyl)oxy]phenol
CID 61229997
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]phenol
CID 105367489
[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
CID 104508163
5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
CID 55176770
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol (CID 61227488) is 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol is O=[N+]([O-])c1cc(Br)cnc1Sc1ccc(O)cc1.
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol?
The InChIKey is DRROBGVJALVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3S/c12-7-5-10(14(16)17)11(13-6-7)18-9-3-1-8(15)2-4-9/h1-6,15H.
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol?
4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol has a molecular weight of 327.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol is sourced from PubChem (CID 61227488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).