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24870-11-9 | 2-Butenoic acid, 4-[(4-methylphenyl)amino]-4-oxo-, (2Z)-
CAS No: 24870-11-9 Catalog No: AG002PPE MDL No:
Product Description
Catalog Number:
AG002PPE
Chemical Name:
2-Butenoic acid, 4-[(4-methylphenyl)amino]-4-oxo-, (2Z)-
CAS Number:
24870-11-9
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
IUPAC Name:
(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6+
InChI Key:
VLWFSWMZGGZHGD-VOTSOKGWSA-N
SMILES:
O=C(Nc1ccc(cc1)C)/C=C\C(=O)O
NSC Number:
166476
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
205.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
205.213g/mol
Monoisotopic Mass:
205.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore. | Bioorganic & medicinal chemistry letters 20100301 |
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