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7309-42-4 molecular structure
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9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

ChemBase ID: 806552
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
C12N(C(CC(=O)NC1)CC2)C
Canonical SMILES:
O=C1NCC2N(C(C1)CC2)C
InChI:
InChI=1S/C8H14N2O/c1-10-6-2-3-7(10)5-9-8(11)4-6/h6-7H,2-5H2,1H3,(H,9,11)
InChIKey:
ZPLMTUXXQQUKDH-UHFFFAOYSA-N

Cite this record

CBID:806552 http://www.chembase.cn/molecule-806552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
IUPAC Traditional name
9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
Synonyms
9-METHYL-3,9-DIAZABICYCLO[4.2.1]NONAN-4-ONE
CAS Number
7309-42-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24267 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24267 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.771504  H Acceptors
H Donor LogD (pH = 5.5) -3.4644377 
LogD (pH = 7.4) -1.8219838  Log P -0.3242944 
Molar Refractivity 42.4034 cm3 Polarizability 16.74643 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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