4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

C12H6N4O4S — CID 103470163

IUPAC4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESN#Cc1cnc(Sc2ccnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4S/c13-5-7-3-10(16(19)20)11(15-6-7)21-8-1-2-14-9(4-8)12(17)18/h1-4,6H,(H,17,18)
InChIKeyZKBVNGJDDLGBGJ-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.11
Rot. Bonds4

About 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 103470163) has the molecular formula C12H6N4O4S and a molecular weight of 302.27 g/mol. Its IUPAC name is 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID103470163
Molecular FormulaC12H6N4O4S
Molecular Weight302.27 g/mol
Exact Mass302.01
IUPAC Name4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESN#Cc1cnc(Sc2ccnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4S/c13-5-7-3-10(16(19)20)11(15-6-7)21-8-1-2-14-9(4-8)12(17)18/h1-4,6H,(H,17,18)
InChIKeyZKBVNGJDDLGBGJ-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

2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554481
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472173
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554315
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpyridine-2-carboxylic acid
CID 79561861

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (CID 103470163) is 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is N#Cc1cnc(Sc2ccnc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is ZKBVNGJDDLGBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O4S/c13-5-7-3-10(16(19)20)11(15-6-7)21-8-1-2-14-9(4-8)12(17)18/h1-4,6H,(H,17,18).
What are the key properties of 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-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 4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 103470163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).