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5-Nitroindane

CAT: 0127-OR11226-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR11226-02Size:25 g
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CAS Number
7436-07-9
Synonyms
2,3-Dihydro-5-nitro-1H-indene
MDL Number
MFCD00003801
Purity
=95%
Smiles
[O-][N+](=O)c1ccc2CCCc2c1

Chemical Information

5-Nitroindan
CAS Number7436-07-9
PubChem CID81940
IUPAC Name5-nitro-2,3-dihydro-1H-indene
Molecular FormulaC9H9NO2
Molecular Weight163.17
XLogP2.6
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity187
SMILES
C1CC2=C(C1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2
InChIKey
DLURUQQMVLOLCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Nitroindan
CAS: 7436-07-9
CID: 81940
Formula: C9H9NO2
MW: 163.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.17
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass163.063328530
Monoisotopic Mass163.063328530
Topological Polar Surface Area45.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity187
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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