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67988-56-1 | ETHYL 3-(2-ACETYLOXY-3-METHYL-INDOLIZIN-1-YL)-2-CYANO-PROP-2-ENOATE
CAS No: 67988-56-1 Catalog No: AG005OA4 MDL No:
Product Description
Catalog Number:
AG005OA4
Chemical Name:
ETHYL 3-(2-ACETYLOXY-3-METHYL-INDOLIZIN-1-YL)-2-CYANO-PROP-2-ENOATE
CAS Number:
67988-56-1
Molecular Formula:
C17H16N2O4
Molecular Weight:
312.3199
IUPAC Name:
ethyl 3-(2-acetyloxy-3-methylindolizin-1-yl)-2-cyanoprop-2-enoate
InChI:
InChI=1S/C17H16N2O4/c1-4-22-17(21)13(10-18)9-14-15-7-5-6-8-19(15)11(2)16(14)23-12(3)20/h5-9H,4H2,1-3H3
InChI Key:
BZSFVQSDTOJOTF-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1c2ccccn2c(c1OC(=O)C)C)C#N
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.111g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.325g/mol
Monoisotopic Mass:
312.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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