5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid

C12H9N3O4S — CID 61382645

IUPAC5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)nc1
InChIInChI=1S/C12H9N3O4S/c1-7-5-13-12(14-6-7)20-8-2-3-10(15(18)19)9(4-8)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyUCSJZRLFTILNNH-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.54
Rot. Bonds4

About 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid

5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid (PubChem CID 61382645) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
PubChem CID61382645
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)nc1
InChIInChI=1S/C12H9N3O4S/c1-7-5-13-12(14-6-7)20-8-2-3-10(15(18)19)9(4-8)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyUCSJZRLFTILNNH-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

1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid?
The IUPAC name of 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid (CID 61382645) is 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid is Cc1cnc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)nc1.
What is the InChIKey of 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid?
The InChIKey is UCSJZRLFTILNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-7-5-13-12(14-6-7)20-8-2-3-10(15(18)19)9(4-8)11(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid?
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic 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 5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 61382645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).