An official website of the United States government

CID 60768081

PubChem CID
60768081
Structure
CID 60768081_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.28 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60768081.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[(4-methoxy-3-nitrobenzoyl)-methylamino]propanoate

2.1.2 InChI

InChI=1S/C13H16N2O6/c1-14(7-6-12(16)21-3)13(17)9-4-5-11(20-2)10(8-9)15(18)19/h4-5,8H,6-7H2,1-3H3

2.1.3 InChIKey

GMQJIABFXJUVEK-UHFFFAOYSA-N

2.1.4 SMILES

CN(CCC(=O)OC)C(=O)C1=CC(=C(C=C1)OC)[N+](=O)[O-]

2.2 Molecular Formula

C13H16N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.28 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
296.10083623 g/mol
Property Name
Monoisotopic Mass
Property Value
296.10083623 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
395
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS