({1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino)urea

• ChemBase ID: 283898
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: C12(C(C(C/C/1=N\NC(=O)N)CC2)(C)C)C
• Canonical SMILES: NC(=O)N/N=C/1\CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C11H19N3O/c1-10(2)7-4-5-11(10,3)8(6-7)13-14-9(12)15/h7H,4-6H2,1-3H3,(H3,12,14,15)
• InChIKey: QCEFOIDJHJPYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino)urea
• IUPAC Traditional name: {1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}aminourea
• Synonyms: ({1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino)urea

Database IDs

• MDL Number: MFCD00453968
• PubChem SID: 180669429
• PubChem CID: 9556170

CALCULATED PROPERTIES

• Acid pKa: 11.891864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6425813
• LogD (pH = 7.4): 1.6426389
• Log P: 1.6426522
• Molar Refractivity: 58.0917 cm^3
• Polarizability: 22.612246 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%