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59643-91-3 molecular structure
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4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one

ChemBase ID: 153510
Molecular Formular: C4H5N3O
Molecular Mass: 111.102
Monoisotopic Mass: 111.0432618
SMILES and InChIs

SMILES:
C1C2N1C(=O)NC2=N
Canonical SMILES:
N=C1NC(=O)N2C1C2
InChI:
InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
InChIKey:
BIXBBIPTYBJTRY-UHFFFAOYSA-N

Cite this record

CBID:153510 http://www.chembase.cn/molecule-153510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one
IUPAC Traditional name
4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one
Synonyms
4-Imino-1,3-diazabicyclo[3.1.0]hexan-2-one
CAS Number
59643-91-3
EC Number
261-838-2
MDL Number
MFCD00056850
PubChem SID
24895939
162247649
PubChem CID
68791

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 68791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.280422  H Acceptors
H Donor LogD (pH = 5.5) -1.1837097 
LogD (pH = 7.4) -1.1735827  Log P -1.1734515 
Molar Refractivity 36.1911 cm3 Polarizability 9.818802 Å3
Polar Surface Area 56.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~99% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C4H5N3O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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