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CID 6795064

PubChem CID
6795064
Structure
CID 6795064_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
267.63 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6795064.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-nitro-6-[(1,2,4-triazol-4-ylamino)methylidene]cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C9H6ClN5O3/c10-7-1-6(3-13-14-4-11-12-5-14)9(16)8(2-7)15(17)18/h1-5,13H

2.1.3 InChIKey

MZMWNVMJRYSFAQ-UHFFFAOYSA-N

2.1.4 SMILES

C1=C(C=C(C(=O)C1=CNN2C=NN=C2)[N+](=O)[O-])Cl

2.2 Molecular Formula

C9H6ClN5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
267.63 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
267.0159168 g/mol
Property Name
Monoisotopic Mass
Property Value
267.0159168 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
473
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS