2-chloro-N,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase ID: 48537
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(C(=O)N(CC=C)CC=C)c(nccc1)Cl
• Canonical SMILES: C=CCN(C(=O)c1cccnc1Cl)CC=C
• InChI: InChI=1S/C12H13ClN2O/c1-3-8-15(9-4-2)12(16)10-6-5-7-14-11(10)13/h3-7H,1-2,8-9H2
• InChIKey: FBCUQVMYSWJVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N,N-Diallyl-2-chloronicotinamide

Database IDs

• MDL Number: MFCD01343700
• PubChem SID: 162053300
• PubChem CID: 4146783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.340286
• LogD (pH = 7.4): 2.3402872
• Log P: 2.3402872
• Molar Refractivity: 66.9644 cm^3
• Polarizability: 24.779245 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false