1-(3-chloropropyl)-1H-pyrrole

• ChemBase ID: 121195
• Molecular Formular: C7H10ClN
• Molecular Mass: 143.614
• Monoisotopic Mass: 143.05017701
• SMILES: n1(cccc1)CCCCl
• Canonical SMILES: ClCCCn1cccc1
• InChI: InChI=1S/C7H10ClN/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7H2
• InChIKey: VBNLJZUMBKLGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-1H-pyrrole
• IUPAC Traditional name: 1-(3-chloropropyl)pyrrole
• Synonyms: 1-(3-chloropropyl)-1H-pyrrole

Database IDs

• PubChem SID: 162215548
• PubChem CID: 15270317

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0012555
• LogD (pH = 7.4): 2.0012555
• Log P: 2.0012555
• Molar Refractivity: 39.9222 cm^3
• Polarizability: 15.294186 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true