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109402-17-7 molecular structure
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6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione

ChemBase ID: 251404
Molecular Formular: C13H14N2O2
Molecular Mass: 230.26246
Monoisotopic Mass: 230.1055277
SMILES and InChIs

SMILES:
N1C(=O)C2(NC1=O)c1c(cccc1)CCCC2
Canonical SMILES:
O=C1NC(=O)C2(N1)CCCCc1c2cccc1
InChI:
InChI=1S/C13H14N2O2/c16-11-13(15-12(17)14-11)8-4-3-6-9-5-1-2-7-10(9)13/h1-2,5,7H,3-4,6,8H2,(H2,14,15,16,17)
InChIKey:
BCSYSQVTCKMBMK-UHFFFAOYSA-N

Cite this record

CBID:251404 http://www.chembase.cn/molecule-251404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione
IUPAC Traditional name
6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione
Synonyms
6,7,8,9-tetrahydro-2'H,5'H-spiro[benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione
CAS Number
109402-17-7
MDL Number
MFCD07838403
PubChem SID
164307314
PubChem CID
13953724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-22042 external link Add to cart Please log in.
Data Source Data ID
PubChem 13953724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.825564  H Acceptors
H Donor LogD (pH = 5.5) 1.9357411 
LogD (pH = 7.4) 1.9341528  Log P 1.9357613 
Molar Refractivity 62.4813 cm3 Polarizability 24.10585 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.029 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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