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620592-45-2 molecular structure
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8-nitro-1,2,3,5,6,7-hexahydro-s-indacen-1-one

ChemBase ID: 175530
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
c1(c2c(cc3c1CCC3)CCC2=O)[N+](=O)[O-]
Canonical SMILES:
O=C1CCc2c1c([N+](=O)[O-])c1c(c2)CCC1
InChI:
InChI=1S/C12H11NO3/c14-10-5-4-8-6-7-2-1-3-9(7)12(11(8)10)13(15)16/h6H,1-5H2
InChIKey:
MKAURAAKBUQECD-UHFFFAOYSA-N

Cite this record

CBID:175530 http://www.chembase.cn/molecule-175530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-nitro-1,2,3,5,6,7-hexahydro-s-indacen-1-one
IUPAC Traditional name
8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one
Synonyms
3,5,6,7-Tetrahydro-8-nitro-s-indacen-1(2H)-one
4-Nitro-3,5,6,7-tetrahydro-2H-S-indacen-1-one, Technical Grade ≥85%
CAS Number
620592-45-2
PubChem SID
164231440
PubChem CID
11769904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N565125 external link Add to cart
PubChem 11769904 external link
Data Source Data ID Price
TRC
N565125 external link Add to cart Please log in.
Data Source Data ID
PubChem 11769904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.979425  H Acceptors
H Donor LogD (pH = 5.5) 2.7842257 
LogD (pH = 7.4) 2.7842257  Log P 2.7842257 
Molar Refractivity 59.9316 cm3 Polarizability 21.709003 Å3
Polar Surface Area 62.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
90-94°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N565125 external link
A useful synthetic intermediate.Contains the analogous 8-nitro compound.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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