2-(3-iodophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120608
• Molecular Formular: C13H9IN2O
• Molecular Mass: 336.12783
• Monoisotopic Mass: 335.97596092
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(I)ccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cccc(c1)I
• InChI: InChI=1S/C13H9IN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2
• InChIKey: NXDIGEICTIBJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3-iodophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(3-iodophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214961
• PubChem CID: 721876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4439664
• LogD (pH = 7.4): 3.4446454
• Log P: 3.4446542
• Molar Refractivity: 85.8876 cm^3
• Polarizability: 30.206734 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true