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41959-35-7 molecular structure
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6-nitro-1,2,3,4-tetrahydroquinoxaline

ChemBase ID: 68775
Molecular Formular: C8H9N3O2
Molecular Mass: 179.17596
Monoisotopic Mass: 179.06947654
SMILES and InChIs

SMILES:
N1CCNc2cc(ccc12)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)NCCN2
InChI:
InChI=1S/C8H9N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,9-10H,3-4H2
InChIKey:
ZVDCYZVYRXZJQF-UHFFFAOYSA-N

Cite this record

CBID:68775 http://www.chembase.cn/molecule-68775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-1,2,3,4-tetrahydroquinoxaline
IUPAC Traditional name
6-nitro-1,2,3,4-tetrahydroquinoxaline
Synonyms
6-Nitro-1,2,3,4-tetrahydroquinoxaline
CAS Number
41959-35-7
MDL Number
MFCD03788188
PubChem SID
162034505
PubChem CID
10197942

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10197942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.025818  H Acceptors
H Donor LogD (pH = 5.5) 0.68637735 
LogD (pH = 7.4) 0.6872502  Log P 0.68726134 
Molar Refractivity 50.7971 cm3 Polarizability 17.466925 Å3
Polar Surface Area 67.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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