3-amino-1H-benzo[f]chromene-2-carbonitrile

• ChemBase ID: 60121
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1ccc2c(c1)c1c(cc2)OC(=C(C1)C#N)N
• Canonical SMILES: N#CC1=C(N)Oc2c(C1)c1ccccc1cc2
• InChI: InChI=1S/C14H10N2O/c15-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-14(10)16/h1-6H,7,16H2
• InChIKey: KGTWPNUXYAQGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-benzo[f]chromene-2-carbonitrile
• IUPAC Traditional name: 3-amino-1H-benzo[f]chromene-2-carbonitrile
• Synonyms: 3-Amino-1H-benzo[f]chromene-2-carbonitrile

Database IDs

• MDL Number: MFCD00435349
• PubChem SID: 162025862
• PubChem CID: 14952535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6019692
• LogD (pH = 7.4): 2.6020565
• Log P: 2.6020577
• Molar Refractivity: 74.8896 cm^3
• Polarizability: 25.906523 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false