An official website of the United States government

7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid

PubChem CID
627079
Structure
7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid_small.png
7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid
  • SCHEMBL7564762
  • AQGVVVLQMQPHNX-UHFFFAOYSA-N
  • DB-207995
  • 7-Bromo-9,10-dihydro-9-oxo-4-acridinecarboxylic acid
Molecular Weight
318.12 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-9-oxo-10H-acridine-4-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H8BrNO3/c15-7-4-5-11-10(6-7)13(17)8-2-1-3-9(14(18)19)12(8)16-11/h1-6H,(H,16,17)(H,18,19)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC2=C(C(=C1)C(=O)O)NC3=C(C2=O)C=C(C=C3)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H8BrNO3
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
318.12 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
316.96876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
316.96876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
400
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 2010.01.29)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
210804
Library
Main library
Total Peaks
224
m/z Top Peak
299
m/z 2nd Highest
301
m/z 3rd Highest
164
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 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
    7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    7-BROMO-9-OXO-9,10-DIHYDROACRIDINE-4-CARBOXYLIC ACID
    https://spectrabase.com/spectrum/1Sko8iV9LDL
    7-Bromo-9-oxo-9,10-dihydroacridine-4-carboxylic acid
    https://spectrabase.com/spectrum/2XehYznzw5B
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS