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26171-04-0

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Basic Information
CAS No.: 26171-04-0
Name: 1-Ethyl-2-(nitromethylene)pyrrolidine
Article Data: 5
Molecular Structure:
Molecular Structure of 26171-04-0 (1-Ethyl-2-(nitromethylene)pyrrolidine)
Formula: C7H12N2O2
Molecular Weight: 156.184
Synonyms: 1-Ethyl-2-(nitromethylene)pyrrolidine;
EINECS: 247-494-6
Density: 1.193 g/cm3
Boiling Point: 245.8 °C at 760 mmHg
Flash Point: 102.4 °C
PSA: 49.06000
LogP: 1.68130
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Specification

The IUPAC name of 1-Ethyl-2-(nitromethylene)pyrrolidine is (2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine. With the CAS registry number 26171-04-0, it is also named as Pyrrolidine,1-ethyl-2-(nitromethylene)-. In addition, its molecular formula is C7H12N2O2 and molecular weight is 156.18.

The other characteristics of 1-Ethyl-2-(nitromethylene)pyrrolidine can be summarized as: (1)(1)EINECS: 247-494-6; (2)ACD/LogP: 1.24; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.23; (5)ACD/LogD (pH 7.4): 1.24; (6)ACD/BCF (pH 5.5): 5.05; (7)ACD/BCF (pH 7.4): 5.17; (8)ACD/KOC (pH 5.5): 110.22; (9)ACD/KOC (pH 7.4): 112.86; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 43.61 cm3; (15)Molar Volume: 130.8 cm3; (16)Surface Tension: 51.1 dyne/cm; (17)Density: 1.193 g/cm3; (18)Flash Point: 102.4 °C; (19)Enthalpy of Vaporization: 48.29 kJ/mol; (20)Boiling Point: 245.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0282 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)\C=C1/N(CC)CCC1
(2)InChI: InChI=1/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3/b7-6-
(3)InChIKey: MSXAUUYIGJZVTR-SREVYHEPBG
(4)Std. InChI: InChI=1S/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3/b7-6-
(5)Std. InChIKey: MSXAUUYIGJZVTR-SREVYHEPSA-N