An official website of the United States government

CID 45157976

PubChem CID
45157976
Structure
CID 45157976_small.png
Molecular Formula
Status
Non-live
Molecular Weight
311.8 g/mol
Dates
  • Create:
    2010-04-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45157976.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-2-(4-methylphenyl)quinoline-4-carbohydrazide

2.1.2 InChI

InChI=1S/C17H14ClN3O/c1-10-5-7-11(8-6-10)15-9-13(17(22)21-19)12-3-2-4-14(18)16(12)20-15/h2-9H,19H2,1H3,(H,21,22)

2.1.3 InChIKey

YTYCAEBMIVETOV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=NC3=C(C=CC=C3Cl)C(=C2)C(=O)NN

2.2 Molecular Formula

C17H14ClN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.8 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
311.0825398 g/mol
Property Name
Monoisotopic Mass
Property Value
311.0825398 g/mol
Property Name
Topological Polar Surface Area
Property Value
68 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
397
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