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5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane

PubChem CID
627584
Structure
5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane_small.png
5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane_3D_Structure.png
Molecular Formula
Synonyms
  • 5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane
  • YILKNBDBEQCCFT-UHFFFAOYSA-N
  • STL580684
  • AKOS030505910
  • 5,7-dinitro-2-(4-nitrophenyl)-1,3-diazatricyclo[3.3.1.1~3,7~]decane
Molecular Weight
349.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dinitro-2-(4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H15N5O6/c20-17(21)11-3-1-10(2-4-11)12-15-6-13(18(22)23)5-14(8-15,19(24)25)9-16(12)7-13/h1-4,12H,5-9H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YILKNBDBEQCCFT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1C2(CN3CC1(CN(C2)C3C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H15N5O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
349.10223322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
349.10223322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
144 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
569
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
216354
Library
Main library
Total Peaks
168
m/z Top Peak
303
m/z 2nd Highest
349
m/z 3rd Highest
106
Thumbnail
Thumbnail

6 Chemical Vendors

7 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
    5,7-Dinitro-2-(4-nitrophenyl)-1,3-diazaadamantane
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS