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2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol

PubChem CID
559035
Structure
2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol_small.png
2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol
  • SCHEMBL10394025
  • MLEASDXGOWWXRL-UHFFFAOYSA-N
  • 2-Nitro-1-phenyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-propanol #
Molecular Weight
281.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H19NO5/c16-14(11-6-2-1-3-7-11)12(15(17)18)10-20-13-8-4-5-9-19-13/h1-3,6-7,12-14,16H,4-5,8-10H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MLEASDXGOWWXRL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CCOC(C1)OCC(C(C2=CC=CC=C2)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C14H19NO5
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
281.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
281.12632271 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
281.12632271 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
84.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
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 3.4.8.18 (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
3
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 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
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NIST Number
190433
Library
Main library
Total Peaks
99
m/z Top Peak
85
m/z 2nd Highest
56
m/z 3rd Highest
105
Thumbnail
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2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

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
    2-Nitro-1-phenyl-3-(tetrahydro-pyran-2-yloxy)-propan-1-ol
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    2-NITRO-1-PHENYL-3-(TETRAHYDROPYRAN-2-YLOXY)PROPAN-1-OL
    https://spectrabase.com/spectrum/9FxEb9tDve0
    2-Nitro-1-phenyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-propanol
    https://spectrabase.com/spectrum/GKO3lFg5hlI
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS