4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid

C12H7BrN2O4S — CID 79554481

IUPAC4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc(Br)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C12H7BrN2O4S/c13-7-1-2-10(15(18)19)11(5-7)20-8-3-4-14-9(6-8)12(16)17/h1-6H,(H,16,17)
InChIKeyABRDQCPJROFRLK-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.60
Rot. Bonds4

About 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid

4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79554481) has the molecular formula C12H7BrN2O4S and a molecular weight of 355.17 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79554481
Molecular FormulaC12H7BrN2O4S
Molecular Weight355.17 g/mol
Exact Mass353.93
IUPAC Name4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc(Br)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C12H7BrN2O4S/c13-7-1-2-10(15(18)19)11(5-7)20-8-3-4-14-9(6-8)12(16)17/h1-6H,(H,16,17)
InChIKeyABRDQCPJROFRLK-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

4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 103470163
2-(5-bromo-2-nitrophenyl)sulfanylphenol
CID 65343073
4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 79554566
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
1-(5-bromo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 65343542
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
CID 107303411
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid (CID 79554481) is 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid is O=C(O)c1cc(Sc2cc(Br)ccc2[N+](=O)[O-])ccn1.
What is the InChIKey of 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is ABRDQCPJROFRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4S/c13-7-1-2-10(15(18)19)11(5-7)20-8-3-4-14-9(6-8)12(16)17/h1-6H,(H,16,17).
What are the key properties of 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic 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 4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).