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

C13H10N2O4S — CID 62477880

IUPAC4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cnc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10N2O4S/c1-8-6-10(15(18)19)7-14-12(8)20-11-4-2-9(3-5-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyRHEJXINCMCEEPX-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.15
Rot. Bonds4

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

4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 62477880) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID62477880
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cnc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10N2O4S/c1-8-6-10(15(18)19)7-14-12(8)20-11-4-2-9(3-5-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyRHEJXINCMCEEPX-UHFFFAOYSA-N
XLogP3.15
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.15
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

N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
CID 2727288
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 114046882
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid (CID 62477880) is 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid is Cc1cc([N+](=O)[O-])cnc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is RHEJXINCMCEEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-8-6-10(15(18)19)7-14-12(8)20-11-4-2-9(3-5-11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid?
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 290.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 62477880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).