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3-[(Benzylimino)methyl]-1,2-benzenediol

PubChem CID
693332
Structure
3-[(Benzylimino)methyl]-1,2-benzenediol_small.png
3-[(Benzylimino)methyl]-1,2-benzenediol_3D_Structure.png
Molecular Formula
Synonyms
  • 3-[(benzylimino)methyl]-1,2-benzenediol
  • Oprea1_046224
  • Oprea1_365005
  • MLS000105434
  • CHEMBL3192690
Molecular Weight
227.26 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-07
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[(Benzylimino)methyl]-1,2-benzenediol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(benzyliminomethyl)benzene-1,2-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H13NO2/c16-13-8-4-7-12(14(13)17)10-15-9-11-5-2-1-3-6-11/h1-8,10,16-17H,9H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KPXVMHSEGZWIOA-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)CN=CC2=C(C(=CC=C2)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C14H13NO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
227.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
227.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
52.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
249
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS