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132522-81-7 molecular structure
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5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 71072
Molecular Formular: C8H6N2O4
Molecular Mass: 194.14424
Monoisotopic Mass: 194.03275668
SMILES and InChIs

SMILES:
[N+](=O)(c1c2NC(=O)COc2ccc1)[O-]
Canonical SMILES:
O=C1COc2c(N1)c(ccc2)[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O4/c11-7-4-14-6-3-1-2-5(10(12)13)8(6)9-7/h1-3H,4H2,(H,9,11)
InChIKey:
MJMKRYIJNBIITM-UHFFFAOYSA-N

Cite this record

CBID:71072 http://www.chembase.cn/molecule-71072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
5-nitro-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
5-Nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
5-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
5-Nitro-2H-1,4-benzoxazin-3(4H)-one
CAS Number
132522-81-7
MDL Number
MFCD11100144
PubChem SID
162036778
PubChem CID
10774165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.876181  H Acceptors
H Donor LogD (pH = 5.5) 0.6945808 
LogD (pH = 7.4) 0.69322205  Log P 0.69459814 
Molar Refractivity 47.1456 cm3 Polarizability 17.17217 Å3
Polar Surface Area 81.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119 °C expand Show data source
117-119°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
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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