6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbonitrile

• ChemBase ID: 65511
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c1c(nc2c(c1C#N)OCCC2)I
• Canonical SMILES: N#Cc1cc(I)nc2c1OCCC2
• InChI: InChI=1S/C9H7IN2O/c10-8-4-6(5-11)9-7(12-8)2-1-3-13-9/h4H,1-3H2
• InChIKey: LXOPXZLUEKMJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbonitrile
• IUPAC Traditional name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbonitrile
• Synonyms: 6-Iodo-3,4-dihydro-2H-pyrano-[3,2-b]pyridine-8-carbonitrile; 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbonitrile

Database IDs

• MDL Number: MFCD20487125
• PubChem SID: 162031250
• PubChem CID: 71299037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7739035
• LogD (pH = 7.4): 1.7739035
• Log P: 1.7739035
• Molar Refractivity: 56.6433 cm^3
• Polarizability: 22.01292 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false