2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid

C19H12N2O5S — CID 151320139

IUPAC2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N2O5S/c22-18(13-5-1-2-6-14(13)19(23)24)12-8-9-16(15(11-12)21(25)26)27-17-7-3-4-10-20-17/h1-11H,(H,23,24)
InChIKeyOGHAJMGFWUFGSH-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.07
Rot. Bonds6

About 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid

2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid (PubChem CID 151320139) has the molecular formula C19H12N2O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid
PubChem CID151320139
Molecular FormulaC19H12N2O5S
Molecular Weight380.38 g/mol
Exact Mass380.05
IUPAC Name2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N2O5S/c22-18(13-5-1-2-6-14(13)19(23)24)12-8-9-16(15(11-12)21(25)26)27-17-7-3-4-10-20-17/h1-11H,(H,23,24)
InChIKeyOGHAJMGFWUFGSH-UHFFFAOYSA-N
XLogP4.07
TPSA110.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid?
The IUPAC name of 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid (CID 151320139) is 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid?
The canonical SMILES for 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid?
The InChIKey is OGHAJMGFWUFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5S/c22-18(13-5-1-2-6-14(13)19(23)24)12-8-9-16(15(11-12)21(25)26)27-17-7-3-4-10-20-17/h1-11H,(H,23,24).
What are the key properties of 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid?
2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid has a molecular weight of 380.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-pyridin-2-ylsulfanylbenzoyl)benzoic acid is sourced from PubChem (CID 151320139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).