1-nitroadamantane

• ChemBase ID: 58500
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C1C2CC3(CC1CC(C3)C2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C10H15NO2/c12-11(13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
• InChIKey: HONLSNLUVRQMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroadamantane
• IUPAC Traditional name: 1-nitroadamantane
• Synonyms: 1-Nitroadamantane

Database IDs

• MDL Number: MFCD01321099
• PubChem SID: 162063263
• PubChem CID: 64165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1109412
• LogD (pH = 7.4): 2.1109412
• Log P: 2.1109412
• Molar Refractivity: 48.2044 cm^3
• Polarizability: 18.884903 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false