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233775-20-7 molecular structure
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7-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 76953
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
N1(c2ccc(cc2OCC1=O)N)CC
Canonical SMILES:
CCN1C(=O)COc2c1ccc(c2)N
InChI:
InChI=1S/C10H12N2O2/c1-2-12-8-4-3-7(11)5-9(8)14-6-10(12)13/h3-5H,2,6,11H2,1H3
InChIKey:
JGZOPAFCIFAFAR-UHFFFAOYSA-N

Cite this record

CBID:76953 http://www.chembase.cn/molecule-76953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-amino-4-ethyl-2H-1,4-benzoxazin-3-one
Synonyms
7-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one
CAS Number
233775-20-7
MDL Number
MFCD09907441
PubChem SID
162041852
PubChem CID
22693619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22693619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14208545  LogD (pH = 7.4) 0.14650536 
Log P 0.14656201  Molar Refractivity 53.39 cm3
Polarizability 19.989439 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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