CAS 26171-04-0

1 2D Structure

CAS 26171-04-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethyl-2-(nitromethylidene)pyrrolidine

2.1.2 InChI

InChI=1S/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3

2.1.3 InChI Key

MSXAUUYIGJZVTR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CCCC1=C[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26171-04-0

2. (2z)-1-ethyl-2-(nitromethylidene)pyrrolidine

3. Schembl11665470

4. 1-ethyl-2-nitromethylenepyrrolidine

5. (e)-1-ethyl-2-(nitromethylene)pyrrolidine

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂N₂O₂
Molecular Weight	156.18 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.1
Heavy Atom Count	11
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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