6-chloro-2-(morpholin-4-yl)-3-nitrobenzonitrile

• ChemBase ID: 81114
• Molecular Formular: C11H10ClN3O3
• Molecular Mass: 267.6684
• Monoisotopic Mass: 267.04106888
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)C#N)N1CCOCC1)[O-]
• Canonical SMILES: N#Cc1c(Cl)ccc(c1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10ClN3O3/c12-9-1-2-10(15(16)17)11(8(9)7-13)14-3-5-18-6-4-14/h1-2H,3-6H2
• InChIKey: FYDGGHDOHVKFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(morpholin-4-yl)-3-nitrobenzonitrile
• IUPAC Traditional name: 6-chloro-2-(morpholin-4-yl)-3-nitrobenzonitrile
• Synonyms: 6-chloro-2-morpholino-3-nitrobenzonitrile

Database IDs

• MDL Number: MFCD01935172
• PubChem SID: 162068233
• PubChem CID: 2776948

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2629142
• LogD (pH = 7.4): 2.2629142
• Log P: 2.2629142
• Molar Refractivity: 67.4122 cm^3
• Polarizability: 24.523762 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true