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4H-1-Benzopyran-4-one,7-hydroxy-3-(4-nitrophenyl)- (15485-80-0)

Identification
Name:4H-1-Benzopyran-4-one,7-hydroxy-3-(4-nitrophenyl)-
Synonyms:Isoflavone,7-hydroxy-4'-nitro- (6CI,7CI,8CI);7-Hydroxy-4'-nitroisoflavone;
CAS:15485-80-0
Molecular Formula: C15H9NO5
Molecular Weight: 283.24
InChI: InChI=1/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
Molecular Structure: (C15H9NO5) Isoflavone,7-hydroxy-4'-nitro- (6CI,7CI,8CI);7-Hydroxy-4'-nitroisoflavone;
Properties
Density:1.494g/cm3
Refractive index:1.692
Specification:

The 7-Hydroxy-4'-nitroisoflavone, with CAS registry number of 15485-80-0, has the systematic name of 7-hydroxy-3-(4-nitrophenyl)-4H-chromen-4-one. And its IUPAC name is the same. Besides this, it is also named 4H-1-benzopyran-4-one, 7-hydroxy-3-(4-nitrophenyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 81.35 Å2; (7)Index of Refraction: 1.692; (8)Molar Refractivity: 72.63 cm3; (9)Molar Volume: 189.5 cm3; (10)Polarizability: 28.79×10-24cm3; (11)Surface Tension: 69.8 dyne/cm; (12)Enthalpy of Vaporization: 83.64 kJ/mol; (13)Vapour Pressure: 6.98E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: [O-][N+](=O)c3ccc(C=1C(=O)c2c(OC=1)cc(O)cc2)cc3
(2)InChI: InChI=1/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
(3)InChIKey: CEESSYSSRMOMDE-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
(5)Std. InChIKey: CEESSYSSRMOMDE-UHFFFAOYSA-N

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