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25855-27-0 molecular structure
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2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

ChemBase ID: 40790
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
[nH]1c(=O)n(cc(c1=O)C#N)CC=C
Canonical SMILES:
C=CCn1cc(C#N)c(=O)[nH]c1=O
InChI:
InChI=1S/C8H7N3O2/c1-2-3-11-5-6(4-9)7(12)10-8(11)13/h2,5H,1,3H2,(H,10,12,13)
InChIKey:
LPDJFWOEFJOJMB-UHFFFAOYSA-N

Cite this record

CBID:40790 http://www.chembase.cn/molecule-40790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
IUPAC Traditional name
2,4-dioxo-1-(prop-2-en-1-yl)-3H-pyrimidine-5-carbonitrile
Synonyms
1-Allyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CAS Number
25855-27-0
MDL Number
MFCD01315928
PubChem SID
162045553
PubChem CID
2763649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -1.9952723 
LogD (pH = 7.4) -2.0309758  Log P -0.08850649 
Molar Refractivity 45.0823 cm3 Polarizability 16.593708 Å3
Polar Surface Area 73.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.5013554 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 158 °C expand Show data source
156-158°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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