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198220-53-0 molecular structure
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3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid

ChemBase ID: 85407
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
N(c1c(cccc1C)C)C(=O)/C=C/C(=O)O
Canonical SMILES:
O=C(Nc1c(C)cccc1C)/C=C/C(=O)O
InChI:
InChI=1S/C12H13NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKey:
BDIUUKLMBSBKIT-UHFFFAOYSA-N

Cite this record

CBID:85407 http://www.chembase.cn/molecule-85407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid
Synonyms
4-(2,6-dimethylanilino)-4-oxobut-2-enoic acid
CAS Number
198220-53-0
MDL Number
MFCD00449687
PubChem SID
162072523
PubChem CID
686490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28392 external link Add to cart Please log in.
Data Source Data ID
PubChem 686490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.621781  H Acceptors
H Donor LogD (pH = 5.5) 0.54587877 
LogD (pH = 7.4) -0.91508746  Log P 2.4202304 
Molar Refractivity 62.9667 cm3 Polarizability 22.70457 Å3
Polar Surface Area 66.4 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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