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2-[(Dimethylamino)methylene]-1,3-cyclohexanedione (85302-07-4)

Identification
Name:2-[(Dimethylamino)methylene]-1,3-cyclohexanedione
Synonyms:1H-Pyrazole-4-Carboxylic Acid;
CAS:85302-07-4
Molecular Formula: C9H13NO2
Molecular Weight: 167.20
InChI: InChI=1/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
Molecular Structure: (C9H13NO2) 1H-Pyrazole-4-Carboxylic Acid;
Properties
Density:1.19 g/cm3
Refractive index:1.586
Specification:

The 2-[(Dimethylamino)methylene]-1,3-cyclohexanedione is an organic compound with the formula C9H13NO2. The IUPAC name of this chemical is 2-(dimethylaminomethylidene)cyclohexane-1,3-dione. With the CAS registry number 85302-07-4, it is also named as 1,3-Cyclohexanedione, 2-[(dimethylamino)methylene]-.

Physical properties about 2-[(Dimethylamino)methylene]-1,3-cyclohexanedione are: (1)ACD/LogP: -0.03; (2)#H bond acceptors: 3 ; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 37.38 Å2; (5)Index of Refraction: 1.586; (6)Molar Refractivity: 47.16 cm3; (7)Molar Volume: 140.4 cm3; (8)Polarizability: 18.69×10-24cm3; (9)Surface Tension: 54.4 dyne/cm; (10)Density: 1.19 g/cm3; (11)Flash Point: 116 °C; (12)Enthalpy of Vaporization: 51.29 kJ/mol; (13)Boiling Point: 274.5 °C at 760 mmHg; (14)Vapour Pressure: 0.00539 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(=C\N(C)C)\C(=O)CCC1
(2)InChI: InChI=1/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
(3)InChIKey: USUMAAZJCOVPIN-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
(5)Std. InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N

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