An official website of the United States government

CID 23023217

PubChem CID
23023217
Structure
CID 23023217_small.png
Molecular Formula
Status
Non-live
Molecular Weight
158.18 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23023217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethyl-3-methyl-2H-imidazole;nitrite

2.1.2 InChI

InChI=1S/C6H12N2.HNO2/c1-3-8-5-4-7(2)6-8;2-1-3/h4-5H,3,6H2,1-2H3;(H,2,3)/p-1

2.1.3 InChIKey

QWWKOQRXCSKVFG-UHFFFAOYSA-M

2.1.4 SMILES

CCN1CN(C=C1)C.N(=O)[O-]

2.2 Molecular Formula

C6H12N3O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
158.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
158.092951634 g/mol
Property Name
Monoisotopic Mass
Property Value
158.092951634 g/mol
Property Name
Topological Polar Surface Area
Property Value
59 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
106
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS