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Technical details about benzyl (NE)-N-ethoxycarbonyliminocarbamate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: Schembl15843753
Molecular Formula
C11H12N2O4
Molecular Weight
236.22  g/mol
InChI Key
CKJYLQGWZBDKBR-OUKQBFOZSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl (NE)-N-ethoxycarbonyliminocarbamate
2.1.2 InChI
InChI=1S/C11H12N2O4/c1-2-16-10(14)12-13-11(15)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-12+
2.1.3 InChI Key
CKJYLQGWZBDKBR-OUKQBFOZSA-N
2.1.4 Canonical SMILES
CCOC(=O)N=NC(=O)OCC1=CC=CC=C1
2.1.5 Isomeric SMILES
CCOC(=O)/N=N/C(=O)OCC1=CC=CC=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl15843753

2.3 Create Date
2005-09-16
3 Chemical and Physical Properties
Molecular Weight 236.22 g/mol
Molecular Formula C11H12N2O4
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass236.07970687 g/mol
Monoisotopic Mass236.07970687 g/mol
Topological Polar Surface Area77.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity285
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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