2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid

C12H9N3O5S — CID 135895414

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C12H9N3O5S/c1-6-4-10(16)14-12(13-6)21-9-3-2-7(15(19)20)5-8(9)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16)
InChIKeyUXFGHTNGYAIZPB-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.84
Rot. Bonds4

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 135895414) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID135895414
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C12H9N3O5S/c1-6-4-10(16)14-12(13-6)21-9-3-2-7(15(19)20)5-8(9)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16)
InChIKeyUXFGHTNGYAIZPB-UHFFFAOYSA-N
XLogP1.84
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid (CID 135895414) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid is Cc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is UXFGHTNGYAIZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c1-6-4-10(16)14-12(13-6)21-9-3-2-7(15(19)20)5-8(9)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 307.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 135895414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).