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41734-55-8 molecular structure
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5-nitro-1H-indene

ChemBase ID: 87224
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc2c(c1)C=CC2)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)C=CC2
InChI:
InChI=1S/C9H7NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1,3-6H,2H2
InChIKey:
OHNKSVVCUPOUDJ-UHFFFAOYSA-N

Cite this record

CBID:87224 http://www.chembase.cn/molecule-87224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1H-indene
IUPAC Traditional name
5-nitro-1H-indene
Synonyms
5-Nitro-1H-indene
CAS Number
41734-55-8
MDL Number
MFCD07783013
PubChem SID
162074340
PubChem CID
93232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30533 external link Add to cart Please log in.
Data Source Data ID
PubChem 93232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.883526  H Acceptors
H Donor LogD (pH = 5.5) 2.6416938 
LogD (pH = 7.4) 2.6416938  Log P 2.6416938 
Molar Refractivity 47.3805 cm3 Polarizability 16.808796 Å3
Polar Surface Area 45.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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