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96331-35-0

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Basic Information
CAS No.: 96331-35-0
Name: N,N''-BIS-(2-NITRO-PHENYL)-MALONAMIDE
Article Data: 3
Molecular Structure:
Molecular Structure of 96331-35-0 (N,N''-BIS-(2-NITRO-PHENYL)-MALONAMIDE)
Formula: C15H12N4O6
Molecular Weight: 344.283
Synonyms: N,N'-Bis-(2-nitro-phenyl)-malonamide;Malonsaeure-bis-<2-nitro-anilid>;HMS2852A17;
Density: 1.539 g/cm3
Boiling Point: 680.5 °C at 760mmHg
Flash Point: 365.3 °C
PSA: 156.82000
LogP: 4.81570
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Specification

With the CAS registry number 96331-35-0, the IUPAC name of this chemical is N,N'-bis(2-nitrophenyl)propanediamide. When use it, people should be careful.

The other characteristics of N,N-bis(2-nitrophenyl)propanediamide can be summarized as: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 16.88; (6)ACD/BCF (pH 7.4): 9.55; (7)ACD/KOC (pH 5.5): 262.38; (8)ACD/KOC (pH 7.4): 148.45; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.71; (13)Molar Refractivity: 87.45 cm3; (14)Molar Volume: 223.6 cm3; (15)Polarizability: 34.67×10-24 cm3; (16)Surface Tension: 76.2 dyne/cm; (17)Enthalpy of Vaporization: 99.85 kJ/mol; (18)Vapour Pressure: 2.26E-18 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 3; (21)Exact Mass: 344.075684; (22)MonoIsotopic Mass: 344.075684; (23)Topological Polar Surface Area: 150; (24)Heavy Atom Count: 25; (25)Complexity: 483.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(Nc1ccccc1[N+]([O-])=O)CC(=O)Nc2ccccc2[N+]([O-])=O
2. InChI:InChI=1/C15H12N4O6/c20-14(16-10-5-1-3-7-12(10)18(22)23)9-15(21)17-11-6-2-4-8-13(11)19(24)25/h1-8H,9H2,(H,16,20)(H,17,21) 
3. InChIKey:AESMHZVRTXLXHT-UHFFFAOYAT
4. Std. InChI:InChI=1S/C15H12N4O6/c20-14(16-10-5-1-3-7-12(10)18(22)23)9-15(21)17-11-6-2-4-8-13(11)19(24)25/h1-8H,9H2,(H,16,20)(H,17,21)
5. Std. InChIKey:AESMHZVRTXLXHT-UHFFFAOYSA-N