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Showing NP-Card for 1-Chloroindan (NP0138234)

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Record Information
Version1.0
Created at2022-05-31 17:16:47 UTC
Updated at2022-05-31 17:16:47 UTC
NP-MRD IDNP0138234
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Chloroindan
Description1-Chloro-2,3-dihydro-1H-indene belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 1-chloro-2,3-dihydro-1H-indene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138234 (1-Chloroindan )


  Mrv1652305312219162D          

 10 11  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0138234 (1-Chloroindan )

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.5908    0.4000    2.4733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.9064    0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2066    0.0350   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.1117   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -0.5839   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.1083   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -0.4295   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.7360    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.2170    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.5620    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.9833    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.5992   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -0.3555    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.3200   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -2.0070    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.0238   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -0.8286   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.2049    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.1247    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  2 11  1  1
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0138234 (1-Chloroindan )


  Mrv1652305312219162D          

 10 11  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2

> <INCHI_KEY>
WLJXUWKOEVKMGD-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl

> <MOLECULAR_WEIGHT>
152.62

> <EXACT_MASS>
152.039278

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.10505224073415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2,3-dihydro-1H-indene

> <JCHEM_LOGP>
3.104712146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.5057

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2,3-dihydro-1H-indene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138234 (1-Chloroindan )

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PDB for NP0138234 (1-Chloroindan )
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1 Cl   UNK     0       1.650  -4.013   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0138234 (1-Chloroindan )
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SMILES for NP0138234 (1-Chloroindan )
ClC1CCC2=CC=CC=C12
Download
INCHI for NP0138234 (1-Chloroindan )
InChI=1S/C9H9Cl/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H9Cl
Average Mass152.6200 Da
Monoisotopic Mass152.03928 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number35275-62-8
SMILES
ClC1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H9Cl/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2
InChI KeyWLJXUWKOEVKMGD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassIndanes  
Sub ClassNot Available
Direct ParentIndanes  
Alternative Parents
Substituents
  • Indane
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID85250  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94465  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available