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CID 21320482

PubChem CID
21320482
Structure
CID 21320482_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.34 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21320482.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;2-(piperazin-1-ylmethyl)aniline

2.1.2 InChI

InChI=1S/C11H17N3.C4H4O4/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14;5-3(6)1-2-4(7)8/h1-4,13H,5-9,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

2.1.3 InChIKey

QVEHZDHXSCESCB-WLHGVMLRSA-N

2.1.4 SMILES

C1CN(CCN1)CC2=CC=CC=C2N.C(=C/C(=O)O)\C(=O)O

2.2 Molecular Formula

C15H21N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.34 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
307.15320616 g/mol
Property Name
Monoisotopic Mass
Property Value
307.15320616 g/mol
Property Name
Topological Polar Surface Area
Property Value
116 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
285
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
1
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