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CID 6742813

PubChem CID
6742813
Structure
CID 6742813_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
281.7 g/mol
Dates
  • Create:
    2006-06-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6742813.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-chloroanilino)methylidene]naphthalen-2-one

2.1.2 InChI

InChI=1S/C17H12ClNO/c18-13-6-8-14(9-7-13)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19H

2.1.3 InChIKey

MINSLRVCZRUAIN-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC(=O)C2=CNC3=CC=C(C=C3)Cl

2.2 Molecular Formula

C17H12ClNO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.7 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
281.0607417 g/mol
Property Name
Monoisotopic Mass
Property Value
281.0607417 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
421
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