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700-39-0 molecular structure
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1-(propan-2-yl)-1,3-diazinane-2,4-dione

ChemBase ID: 234402
Molecular Formular: C7H12N2O2
Molecular Mass: 156.18238
Monoisotopic Mass: 156.08987763
SMILES and InChIs

SMILES:
C1(=O)NC(=O)CCN1C(C)C
Canonical SMILES:
CC(N1CCC(=O)NC1=O)C
InChI:
InChI=1S/C7H12N2O2/c1-5(2)9-4-3-6(10)8-7(9)11/h5H,3-4H2,1-2H3,(H,8,10,11)
InChIKey:
UUTAKONPWRIWRH-UHFFFAOYSA-N

Cite this record

CBID:234402 http://www.chembase.cn/molecule-234402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1,3-diazinane-2,4-dione
IUPAC Traditional name
1-isopropyl-1,3-diazinane-2,4-dione
Synonyms
1-isopropyldihydropyrimidine-2,4(1H,3H)-dione
CAS Number
700-39-0
MDL Number
MFCD06356493
PubChem SID
164290312
PubChem CID
253730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09448 external link Add to cart Please log in.
Data Source Data ID
PubChem 253730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.687679  H Acceptors
H Donor LogD (pH = 5.5) -0.21614896 
LogD (pH = 7.4) -0.21617082  Log P -0.21614869 
Molar Refractivity 39.8096 cm3 Polarizability 15.37034 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.048 expand Show data source
Purity
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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