3-(dimethylamino)-2-(furan-2-carbonyl)prop-2-enenitrile

• ChemBase ID: 77877
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: o1c(ccc1)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccco1
• InChI: InChI=1S/C10H10N2O2/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3
• InChIKey: NHZCYLWZVUYWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(furan-2-carbonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(furan-2-carbonyl)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-(fur-2-yl)-3-oxopropanenitrile 95%

Database IDs

• CAS Number: 52200-21-2
• MDL Number: MFCD03453105
• PubChem SID: 162042720
• PubChem CID: 14673976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74724925
• LogD (pH = 7.4): 0.7473256
• Log P: 0.74732655
• Molar Refractivity: 52.2575 cm^3
• Polarizability: 19.065956 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant