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20872-93-9 molecular structure
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7-nitro-3,4-dihydroquinazolin-4-one

ChemBase ID: 90692
Molecular Formular: C8H5N3O3
Molecular Mass: 191.1436
Monoisotopic Mass: 191.03309104
SMILES and InChIs

SMILES:
n1c[nH]c(=O)c2ccc(cc12)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)nc[nH]c2=O
InChI:
InChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey:
LPCJURLBTXOJHS-UHFFFAOYSA-N

Cite this record

CBID:90692 http://www.chembase.cn/molecule-90692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
7-nitro-3H-quinazolin-4-one
Synonyms
7-Nitroquinazolin-4(1H)-one
7-Nitroquinazolin-4-ol
7-Nitroquinazolin-4(3H)-one
CAS Number
20872-93-9
PubChem SID
162077446
PubChem CID
334011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 334011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.1010685  H Acceptors
H Donor LogD (pH = 5.5) 0.66468215 
LogD (pH = 7.4) 0.663962  Log P 0.66472596 
Molar Refractivity 50.2241 cm3 Polarizability 16.977242 Å3
Polar Surface Area 87.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/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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