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CAS No.: | 55186-91-9 |
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Name: | 1-Phenyl-[1,4]diazepan-5-one |
Molecular Structure: | |
Formula: | C11H14N2O |
Molecular Weight: | 190.245 |
Synonyms: | 1-Phenyl-[1,4]diazepan-5-one |
Density: | 1.106 g/cm3 |
Boiling Point: | 407.8 °C at 760 mmHg |
Flash Point: | 200.4 °C |
PSA: | 35.83000 |
LogP: | 1.35380 |
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The 5H-1,4-Diazepin-5-one,hexahydro-1-phenyl- with CAS registry number of 55186-91-9 belongs to the class of Pharmacetical. The IUPAC name is 1-phenyl-1,4-diazepan-5-one. In addition, the formula is C11H14N2O and the molecular weight is 190.2417.
Physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 1; (5)Polar Surface Area: 32.34 Å2; (6)Index of Refraction: 1.547; (7)Molar Refractivity: 54.54 cm3; (8)Molar Volume: 171.9 cm3; (9)Polarizability: 21.62 ×10-24cm3; (10)Surface Tension: 40.6 dyne/cm; (11)Density: 1.106 g/cm3; (12)Flash Point: 200.4 °C; (13)Enthalpy of Vaporization: 65.98 kJ/mol; (14)Boiling Point: 407.8 °C at 760 mmHg; (15)Vapour Pressure: 7.33E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCN(CCN1)c2ccccc2
(2)InChI: InChI=1/C11H14N2O/c14-11-6-8-13(9-7-12-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,14)
(3)InChIKey: NQBVEGQURCFGSH-UHFFFAOYAT