4-(5-nitroquinolin-6-yl)cyclohexan-1-ol

• ChemBase ID: 291509
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: OC1CCC(c2ccc3ncccc3c2[N+](=O)[O-])CC1
• Canonical SMILES: OC1CCC(CC1)c1ccc2c(c1[N+](=O)[O-])cccn2
• InChI: InChI=1S/C15H16N2O3/c18-11-5-3-10(4-6-11)12-7-8-14-13(2-1-9-16-14)15(12)17(19)20/h1-2,7-11,18H,3-6H2
• InChIKey: BNTXCDKSVPDJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-nitroquinolin-6-yl)cyclohexan-1-ol
• IUPAC Traditional name: 4-(5-nitroquinolin-6-yl)cyclohexan-1-ol
• Synonyms: 4-(5-Nitroquinolin-6-yl)cyclohexanol

Database IDs

• CAS Number: 1150163-86-2
• MDL Number: MFCD12026011
• PubChem SID: 180677040
• PubChem CID: 46739464

CALCULATED PROPERTIES

• Acid pKa: 15.260049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7990603
• LogD (pH = 7.4): 2.7991543
• Log P: 2.7991555
• Molar Refractivity: 74.1609 cm^3
• Polarizability: 29.665712 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%