7-nitro-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 802986
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(cc2c(cc1)CC(CO2)N)[N+](=O)[O-]
• Canonical SMILES: NC1COc2c(C1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c10-7-3-6-1-2-8(11(12)13)4-9(6)14-5-7/h1-2,4,7H,3,5,10H2
• InChIKey: YYXJMXDECPFBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 7-NITRO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8773992
• LogD (pH = 7.4): -0.6603674
• Log P: 1.0582305
• Molar Refractivity: 49.7713 cm^3
• Polarizability: 19.148144 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%