N-methyl-N,4-dinitrosoaniline

• ChemBase ID: 110104
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: CN(N=O)c1ccc(cc1)N=O
• Canonical SMILES: O=Nc1ccc(cc1)N(N=O)C
• InChI: InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3
• InChIKey: FMGUJLASXUBMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N,4-dinitrosoaniline
• IUPAC Traditional name: N,4-dinitrosomethylaniline
• Synonyms: N,4-DINITROSO-N-METHYLANILINE

Database IDs

• CAS Number: 99-80-9
• PubChem SID: 162096420
• PubChem CID: 60991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.774275
• LogD (pH = 7.4): 1.7742803
• Log P: 1.7742803
• Molar Refractivity: 45.4015 cm^3
• Polarizability: 15.411049 Å^3
• Polar Surface Area: 62.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213762

MP Biomedicals Rare Chemical collection