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C16 H10 N O2 Br

PubChem CID
139184309
Structure
C16 H10 N O2 Br_small.png
C16 H10 N O2 Br_3D_Structure.png
C16 H10 N O2 Br__Crystal_Structure.png
Molecular Formula
Synonyms
C16 H10 N O2 Br
Molecular Weight
656.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
C16 H10 N O2 Br.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Mengru Li; Haiyan Yuan; Baozhong Zhao; Fushun Liang; Jingping Zhang. Alkyne aminohalogenation enabled by DBU-activated N-haloimides: direct synthesis of halogenated enamines. Chem.Commun. 2014;50:2360-. DOI: 10.1039/c3cc49572h
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1
Hall space group symbol
P 1
Space group number
1
a
7.5646 Å
b
8.0027 Å
c
12.4858 Å
α
107.363 °
β
94.428 °
γ
103.078 °
Z
2
Z'
2
Residual factor
0.0643
Component
2 x Br/C=C(\N1C(=O)c2c(C1=O)cccc2)/c1ccccc1 (2-[(Z)-2-bromo-1-phenylethenyl]isoindole-1,3-dione)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-2-bromo-1-phenylethenyl]isoindole-1,3-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/2C16H10BrNO2/c2*17-10-14(11-6-2-1-3-7-11)18-15(19)12-8-4-5-9-13(12)16(18)20/h2*1-10H/b2*14-10-
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YUJIVGXGPFLXNQ-KEHPPZBUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CC=C(C=C1)/C(=C/Br)/N2C(=O)C3=CC=CC=C3C2=O.C1=CC=C(C=C1)/C(=C/Br)/N2C(=O)C3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H20Br2N2O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
656.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
655.97693 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
653.97898 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
74.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
416
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
2
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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