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CID 40510013

PubChem CID
40510013
Structure
CID 40510013_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40510013.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-ethylanilino)-3-nitrobenzoate

2.1.2 InChI

InChI=1S/C15H14N2O4/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15(18)19)9-14(13)17(20)21/h3-9,16H,2H2,1H3,(H,18,19)/p-1

2.1.3 InChIKey

DRGQIWRLCYUBOO-UHFFFAOYSA-M

2.1.4 SMILES

CCC1=CC=C(C=C1)NC2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C15H13N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.27 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
285.08753190 g/mol
Property Name
Monoisotopic Mass
Property Value
285.08753190 g/mol
Property Name
Topological Polar Surface Area
Property Value
98 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
369
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