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CID 9561978

PubChem CID
9561978
Structure
CID 9561978_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
306.75 g/mol
Dates
  • Create:
    2006-10-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9561978.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[[benzyl(2-chloroethyl)amino]hydrazinylidene]imidazole-4-carboxamide

2.1.2 InChI

InChI=1S/C13H15ClN6O/c14-6-7-20(8-10-4-2-1-3-5-10)19-18-13-11(12(15)21)16-9-17-13/h1-5,9,19H,6-8H2,(H2,15,21)/b18-13+

2.1.3 InChIKey

YVKZPSMJXXSLML-QGOAFFKASA-N

2.1.4 SMILES

C1=CC=C(C=C1)CN(CCCl)N/N=C/2\C(=NC=N2)C(=O)N

2.2 Molecular Formula

C13H15ClN6O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.75 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
306.0995868 g/mol
Property Name
Monoisotopic Mass
Property Value
306.0995868 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
456
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS