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42132-09-2 molecular structure
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3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione

ChemBase ID: 84012
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
N(C1=C(OCC)C(=O)C1=O)c1ccccc1
Canonical SMILES:
CCOC1=C(C(=O)C1=O)Nc1ccccc1
InChI:
InChI=1S/C12H11NO3/c1-2-16-12-9(10(14)11(12)15)13-8-6-4-3-5-7-8/h3-7,13H,2H2,1H3
InChIKey:
WJHCIIWYNPNBMY-UHFFFAOYSA-N

Cite this record

CBID:84012 http://www.chembase.cn/molecule-84012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione
IUPAC Traditional name
3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione
Synonyms
3-anilino-4-ethoxycyclobut-3-ene-1,2-dione
CAS Number
42132-09-2
MDL Number
MFCD00177730
PubChem SID
162071128
PubChem CID
2781285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2781285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.793617  H Acceptors
H Donor LogD (pH = 5.5) 1.6678964 
LogD (pH = 7.4) 1.6677318  Log P 1.6678984 
Molar Refractivity 62.2855 cm3 Polarizability 22.393967 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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