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306935-74-0 molecular structure
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3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid

ChemBase ID: 85405
Molecular Formular: C10H8ClNO3
Molecular Mass: 225.62842
Monoisotopic Mass: 225.0192708
SMILES and InChIs

SMILES:
N(c1ccc(cc1)Cl)C(=O)/C=C/C(=O)O
Canonical SMILES:
O=C(Nc1ccc(cc1)Cl)/C=C/C(=O)O
InChI:
InChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKey:
FBTQVXSNFILAQY-UHFFFAOYSA-N

Cite this record

CBID:85405 http://www.chembase.cn/molecule-85405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid
Synonyms
4-(4-chloroanilino)-4-oxobut-2-enoic acid
CAS Number
306935-74-0
MDL Number
MFCD00185899
PubChem SID
162072521
PubChem CID
698290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28390 external link Add to cart Please log in.
Data Source Data ID
PubChem 698290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9654796  H Acceptors
H Donor LogD (pH = 5.5) -0.49651057 
LogD (pH = 7.4) -1.4811177  Log P 1.9974322 
Molar Refractivity 57.6891 cm3 Polarizability 21.107666 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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