2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid

C12H7BrN2O4S — CID 61229419

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7BrN2O4S/c13-7-5-9(15(18)19)11(14-6-7)20-10-4-2-1-3-8(10)12(16)17/h1-6H,(H,16,17)
InChIKeyUKYSTOJJPWUZOQ-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.60
Rot. Bonds4

About 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid

2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 61229419) has the molecular formula C12H7BrN2O4S and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID61229419
Molecular FormulaC12H7BrN2O4S
Molecular Weight355.17 g/mol
Exact Mass353.93
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7BrN2O4S/c13-7-5-9(15(18)19)11(14-6-7)20-10-4-2-1-3-8(10)12(16)17/h1-6H,(H,16,17)
InChIKeyUKYSTOJJPWUZOQ-UHFFFAOYSA-N
XLogP3.60
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.60
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-methyl-2-pyridinyl)sulfanyl]benzoic acid
CID 79713427
4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 61227488
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid (CID 61229419) is 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is UKYSTOJJPWUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4S/c13-7-5-9(15(18)19)11(14-6-7)20-10-4-2-1-3-8(10)12(16)17/h1-6H,(H,16,17).
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid?
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 355.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 61229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).