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16727-28-9 molecular structure
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6-nitroquinolin-8-ol

ChemBase ID: 76560
Molecular Formular: C9H6N2O3
Molecular Mass: 190.15554
Monoisotopic Mass: 190.03784206
SMILES and InChIs

SMILES:
[N+](=O)(c1cc2cccnc2c(c1)O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(O)c2c(c1)cccn2
InChI:
InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
InChIKey:
BVBQGQLGXJDKLZ-UHFFFAOYSA-N

Cite this record

CBID:76560 http://www.chembase.cn/molecule-76560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitroquinolin-8-ol
IUPAC Traditional name
6-nitroquinolin-8-ol
Synonyms
6-Nitroquinolin-8-ol
8-Hydroxy-6-nitroquinoline
6-nitroquinolin-8-ol
CAS Number
16727-28-9
MDL Number
MFCD00466084
PubChem SID
162041464
PubChem CID
605332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 605332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7983465  H Acceptors
H Donor LogD (pH = 5.5) 1.7441155 
LogD (pH = 7.4) 1.6170924  Log P 1.7673193 
Molar Refractivity 49.2849 cm3 Polarizability 19.414843 Å3
Polar Surface Area 78.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.807 expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon 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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