2H-naphtho[2,3-d][1,3]dioxole-6-carbonitrile

• ChemBase ID: 61454
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: c12c(cc3c(c1)cc(C#N)cc3)OCO2
• Canonical SMILES: N#Cc1ccc2c(c1)cc1c(c2)OCO1
• InChI: InChI=1S/C12H7NO2/c13-6-8-1-2-9-4-11-12(15-7-14-11)5-10(9)3-8/h1-5H,7H2
• InChIKey: IKDFUPGVIMSEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-naphtho[2,3-d][1,3]dioxole-6-carbonitrile
• IUPAC Traditional name: 2H-naphtho[2,3-d][1,3]dioxole-6-carbonitrile
• Synonyms: Naphtho[2,3-d][1,3]dioxole-6-carbonitrile

Database IDs

• CAS Number: 4943-58-2
• MDL Number: MFCD11226764
• PubChem SID: 162027195
• PubChem CID: 359184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4420521
• LogD (pH = 7.4): 2.4420521
• Log P: 2.4420521
• Molar Refractivity: 53.9967 cm^3
• Polarizability: 22.1323 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false