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80677-54-9 | 2-Propenoic acid, 2-cyano-3-(methylphenylamino)-, pentyl ester
CAS No: 80677-54-9 Catalog No: AG005JXV MDL No:
Product Description
Catalog Number:
AG005JXV
Chemical Name:
2-Propenoic acid, 2-cyano-3-(methylphenylamino)-, pentyl ester
CAS Number:
80677-54-9
Molecular Formula:
C16H20N2O2
Molecular Weight:
272.3422
IUPAC Name:
pentyl 2-cyano-3-(N-methylanilino)prop-2-enoate
InChI:
InChI=1S/C16H20N2O2/c1-3-4-8-11-20-16(19)14(12-17)13-18(2)15-9-6-5-7-10-15/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChI Key:
KBYJMSMXDZMIKO-UHFFFAOYSA-N
SMILES:
CCCCCOC(=O)C(=CN(c1ccccc1)C)C#N
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.348g/mol
Monoisotopic Mass:
272.152g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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