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55687-20-2 molecular structure
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5-nitro-2,3-dihydroquinoxalin-2-one

ChemBase ID: 292650
Molecular Formular: C8H5N3O3
Molecular Mass: 191.1436
Monoisotopic Mass: 191.03309104
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cccc2=NC(=O)CN=c12
Canonical SMILES:
O=C1CN=c2c(=N1)cccc2[N+](=O)[O-]
InChI:
InChI=1S/C8H5N3O3/c12-7-4-9-8-5(10-7)2-1-3-6(8)11(13)14/h1-3H,4H2
InChIKey:
RARATSJYDUIPMK-UHFFFAOYSA-N

Cite this record

CBID:292650 http://www.chembase.cn/molecule-292650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2,3-dihydroquinoxalin-2-one
IUPAC Traditional name
5-nitro-3H-quinoxalin-2-one
Synonyms
5-Nitroquinoxalin-2(1H)-one
CAS Number
55687-20-2
PubChem SID
180678181
PubChem CID
73994934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241508 Please log in.
Data Source Data ID
PubChem 73994934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.220001  H Acceptors
H Donor LogD (pH = 5.5) 0.31377918 
LogD (pH = 7.4) 0.31371462  Log P 0.31378025 
Molar Refractivity 48.2862 cm3 Polarizability 17.086187 Å3
Polar Surface Area 84.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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