4-[(2-oxopiperazin-1-yl)methyl]benzonitrile hydrochloride

• ChemBase ID: 280087
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: N1(C(=O)CNCC1)Cc1ccc(C#N)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c13-7-10-1-3-11(4-2-10)9-15-6-5-14-8-12(15)16;/h1-4,14H,5-6,8-9H2;1H
• InChIKey: QMSWBUJJSWEMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxopiperazin-1-yl)methyl]benzonitrile hydrochloride
• IUPAC Traditional name: 4-[(2-oxopiperazin-1-yl)methyl]benzonitrile hydrochloride
• Synonyms: 4-[(2-oxopiperazin-1-yl)methyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD20441583
• PubChem SID: 180665618
• PubChem CID: 23447422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.220126
• LogD (pH = 7.4): 0.17385814
• Log P: 0.33455873
• Molar Refractivity: 60.7588 cm^3
• Polarizability: 23.366873 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%