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N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide

PubChem CID
615881
Structure
N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide_small.png
N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide_3D_Structure.png
Molecular Formula
Synonyms
  • N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide
  • RCWPELYITOKQIV-UHFFFAOYSA-N
  • AKOS005278427
Molecular Weight
416.05 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-bromo-4-methylphenyl)-2-iodobenzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H11BrINO/c1-9-6-7-13(11(15)8-9)17-14(18)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RCWPELYITOKQIV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)C2=CC=CC=C2I)Br
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C14H11BrINO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.05 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
414.90687 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
414.90687 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
300
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
277485
Library
Main library
Total Peaks
116
m/z Top Peak
231
m/z 2nd Highest
336
m/z 3rd Highest
76
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 WIPO PATENTSCOPE

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    N-(2-Bromo-4-methyl-phenyl)-2-iodo-benzamide
    https://spectrabase.com/spectrum/2UoejmVPPVH
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS