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122951-00-2 | 1H-Indene-2-carboxylic acid, 2-cyano-2,3-dihydro-1-oxo-, ethyl ester
CAS No: 122951-00-2 Catalog No: AG000JU1 MDL No:
Product Description
Catalog Number:
AG000JU1
Chemical Name:
1H-Indene-2-carboxylic acid, 2-cyano-2,3-dihydro-1-oxo-, ethyl ester
CAS Number:
122951-00-2
Molecular Formula:
C13H11NO3
Molecular Weight:
229.2313
IUPAC Name:
ethyl 2-cyano-3-oxo-1H-indene-2-carboxylate
InChI:
InChI=1S/C13H11NO3/c1-2-17-12(16)13(8-14)7-9-5-3-4-6-10(9)11(13)15/h3-6H,2,7H2,1H3
InChI Key:
DTNVZCQNHNDAFZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(C#N)Cc2c(C1=O)cccc2
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.235g/mol
Monoisotopic Mass:
229.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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