4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid

C12H6F2N2O4S — CID 79561877

IUPAC4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2c([N+](=O)[O-])ccc(F)c2F)ccn1
InChIInChI=1S/C12H6F2N2O4S/c13-7-1-2-9(16(19)20)11(10(7)14)21-6-3-4-15-8(5-6)12(17)18/h1-5H,(H,17,18)
InChIKeyNRATWTIZLPGJIF-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.12
Rot. Bonds4

About 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid

4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79561877) has the molecular formula C12H6F2N2O4S and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79561877
Molecular FormulaC12H6F2N2O4S
Molecular Weight312.25 g/mol
Exact Mass312.00
IUPAC Name4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2c([N+](=O)[O-])ccc(F)c2F)ccn1
InChIInChI=1S/C12H6F2N2O4S/c13-7-1-2-9(16(19)20)11(10(7)14)21-6-3-4-15-8(5-6)12(17)18/h1-5H,(H,17,18)
InChIKeyNRATWTIZLPGJIF-UHFFFAOYSA-N
XLogP3.12
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid (CID 79561877) is 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid is O=C(O)c1cc(Sc2c([N+](=O)[O-])ccc(F)c2F)ccn1.
What is the InChIKey of 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is NRATWTIZLPGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O4S/c13-7-1-2-9(16(19)20)11(10(7)14)21-6-3-4-15-8(5-6)12(17)18/h1-5H,(H,17,18).
What are the key properties of 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid?
4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-6-nitrophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79561877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).