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CID 45588313

PubChem CID
45588313
Structure
CID 45588313_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
163.18 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45588313.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-1-methyl-2H-indazol-6-one

2.1.2 InChI

InChI=1S/C8H9N3O/c1-11-7-4-5(12)2-3-6(7)8(9)10-11/h2-4,10H,9H2,1H3

2.1.3 InChIKey

UCWVFOBEHYNPIB-UHFFFAOYSA-N

2.1.4 SMILES

CN1C2=CC(=O)C=CC2=C(N1)N

2.2 Molecular Formula

C8H9N3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
163.18 g/mol
Property Name
XLogP3-AA
Property Value
0.2
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
0
Property Name
Exact Mass
Property Value
163.074561919 g/mol
Property Name
Monoisotopic Mass
Property Value
163.074561919 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.4 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
338
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