6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C12H6N4O4S — CID 103470142

IUPAC6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cnc(Sc2ccc(C(=O)O)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4S/c13-4-7-3-9(16(19)20)11(15-5-7)21-10-2-1-8(6-14-10)12(17)18/h1-3,5-6H,(H,17,18)
InChIKeyBQNZDWMSVQQEKS-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.11
Rot. Bonds4

About 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 103470142) has the molecular formula C12H6N4O4S and a molecular weight of 302.27 g/mol. Its IUPAC name is 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID103470142
Molecular FormulaC12H6N4O4S
Molecular Weight302.27 g/mol
Exact Mass302.01
IUPAC Name6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cnc(Sc2ccc(C(=O)O)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4S/c13-4-7-3-9(16(19)20)11(15-5-7)21-10-2-1-8(6-14-10)12(17)18/h1-3,5-6H,(H,17,18)
InChIKeyBQNZDWMSVQQEKS-UHFFFAOYSA-N
XLogP2.11
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103519064
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
CID 66086564
6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472173
6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 103470142) is 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is N#Cc1cnc(Sc2ccc(C(=O)O)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is BQNZDWMSVQQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O4S/c13-4-7-3-9(16(19)20)11(15-5-7)21-10-2-1-8(6-14-10)12(17)18/h1-3,5-6H,(H,17,18).
What are the key properties of 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 302.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 103470142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).