4-(4-bromo-1H-pyrrole-2-carbonyl)morpholine

• ChemBase ID: 308576
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: c1(C(=O)N2CCOCC2)cc(c[nH]1)Br
• Canonical SMILES: O=C(c1[nH]cc(c1)Br)N1CCOCC1
• InChI: InChI=1S/C9H11BrN2O2/c10-7-5-8(11-6-7)9(13)12-1-3-14-4-2-12/h5-6,11H,1-4H2
• InChIKey: CJDKSSYFLPPHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrrole-2-carbonyl)morpholine
• IUPAC Traditional name: 4-(4-bromo-1H-pyrrole-2-carbonyl)morpholine
• Synonyms: 4-[(4-bromo-1H-pyrrol-2-yl)carbonyl]morpholine

Database IDs

• CAS Number: 900019-58-1
• MDL Number: MFCD07021345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82137555
• LogD (pH = 7.4): 0.8213709
• Log P: 0.82137567
• Molar Refractivity: 56.2634 cm^3
• Polarizability: 21.186583 Å^3
• Polar Surface Area: 45.33 Å^2