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941291-25-4 molecular structure
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2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 301818
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
CC1CNc2ccc(cc2O1)[N+](=O)[O-]
Canonical SMILES:
CC1CNc2c(O1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C9H10N2O3/c1-6-5-10-8-3-2-7(11(12)13)4-9(8)14-6/h2-4,6,10H,5H2,1H3
InChIKey:
XGQMNDZPLBYYTB-UHFFFAOYSA-N

Cite this record

CBID:301818 http://www.chembase.cn/molecule-301818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
Synonyms
2-Methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
CAS Number
941291-25-4
MDL Number
MFCD23379851

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.069743  H Acceptors
H Donor LogD (pH = 5.5) 1.4733837 
LogD (pH = 7.4) 1.4733869  Log P 1.473387 
Molar Refractivity 52.4895 cm3 Polarizability 18.855055 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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