6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C11H6BrN3O4S — CID 103519064

IUPAC6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(Br)cncc2[N+](=O)[O-])nc1
InChIInChI=1S/C11H6BrN3O4S/c12-7-4-13-5-8(15(18)19)10(7)20-9-2-1-6(3-14-9)11(16)17/h1-5H,(H,16,17)
InChIKeyOLPPIQDEBSZXOZ-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.00
Rot. Bonds4

About 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 103519064) has the molecular formula C11H6BrN3O4S and a molecular weight of 356.16 g/mol. Its IUPAC name is 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID103519064
Molecular FormulaC11H6BrN3O4S
Molecular Weight356.16 g/mol
Exact Mass354.93
IUPAC Name6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(Br)cncc2[N+](=O)[O-])nc1
InChIInChI=1S/C11H6BrN3O4S/c12-7-4-13-5-8(15(18)19)10(7)20-9-2-1-6(3-14-9)11(16)17/h1-5H,(H,16,17)
InChIKeyOLPPIQDEBSZXOZ-UHFFFAOYSA-N
XLogP3.00
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
[4-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]phenyl]methanol
CID 103519517
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
CID 66086564
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
CID 103519510
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
CID 103554730
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
CID 107768333
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 103519064) is 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2c(Br)cncc2[N+](=O)[O-])nc1.
What is the InChIKey of 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is OLPPIQDEBSZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O4S/c12-7-4-13-5-8(15(18)19)10(7)20-9-2-1-6(3-14-9)11(16)17/h1-5H,(H,16,17).
What are the key properties of 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 356.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 103519064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).