4H-chromene

• ChemBase ID: 126092
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: c1ccc2c(c1)CC=CO2
• Canonical SMILES: C1=CCc2c(O1)cccc2
• InChI: InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2
• InChIKey: JCIDEANDDNSHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-chromene
• IUPAC Traditional name: 4H-1-benzopyran
• Synonyms: Benzopyran

Database IDs

• PubChem SID: 162220433
• PubChem CID: 136068
• Chemspider ID: 10651828
• Wikipedia Title: Benzopyran

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3120108
• LogD (pH = 7.4): 2.3120108
• Log P: 2.3120108
• Molar Refractivity: 40.5249 cm^3
• Polarizability: 15.570802 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true