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136545-11-4 molecular structure
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2,2-dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 301814
Molecular Formular: C10H12N2O3
Molecular Mass: 208.21388
Monoisotopic Mass: 208.08479225
SMILES and InChIs

SMILES:
CC1(CNc2cc(ccc2O1)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)NCC(O2)(C)C
InChI:
InChI=1S/C10H12N2O3/c1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5,11H,6H2,1-2H3
InChIKey:
IMTHKLARQSFDMB-UHFFFAOYSA-N

Cite this record

CBID:301814 http://www.chembase.cn/molecule-301814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
Synonyms
2,2-Dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CAS Number
136545-11-4
MDL Number
MFCD03427728

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.552727  H Acceptors
H Donor LogD (pH = 5.5) 1.7523959 
LogD (pH = 7.4) 1.7539438  Log P 1.7539636 
Molar Refractivity 57.1277 cm3 Polarizability 20.683235 Å3
Polar Surface Area 67.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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