5-nitro-2-(pyrimidin-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 121410
• Molecular Formular: C11H7N3O3S
• Molecular Mass: 261.25658
• Monoisotopic Mass: 261.0208121
• SMILES: [N+](=O)(c1cc(c(Sc2ncccn2)cc1)C=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1Sc1ncccn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7N3O3S/c15-7-8-6-9(14(16)17)2-3-10(8)18-11-12-4-1-5-13-11/h1-7H
• InChIKey: CQYVXMJILJPMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrimidin-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(pyrimidin-2-ylsulfanyl)benzaldehyde
• Synonyms: 5-nitro-2-(pyrimidin-2-ylthio)benzaldehyde

Database IDs

• PubChem SID: 162215763
• PubChem CID: 891941

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5697403
• LogD (pH = 7.4): 2.5697572
• Log P: 2.5697575
• Molar Refractivity: 69.2611 cm^3
• Polarizability: 25.012228 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true