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

C12H9N3O4S — CID 79174033

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(Sc2ncccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-7-5-10(14-6-9(7)15(18)19)20-11-8(12(16)17)3-2-4-13-11/h2-6H,1H3,(H,16,17)
InChIKeyLKKLDWLDXBFDPP-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.54
Rot. Bonds4

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

2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 79174033) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID79174033
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(Sc2ncccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-7-5-10(14-6-9(7)15(18)19)20-11-8(12(16)17)3-2-4-13-11/h2-6H,1H3,(H,16,17)
InChIKeyLKKLDWLDXBFDPP-UHFFFAOYSA-N
XLogP2.54
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 79175885
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-(2,6-dimethylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid
CID 60732308
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
CID 164944587
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 79174033) is 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is Cc1cc(Sc2ncccc2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LKKLDWLDXBFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-7-5-10(14-6-9(7)15(18)19)20-11-8(12(16)17)3-2-4-13-11/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 79174033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).