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Home > Indoles and Oxindole > 74500-82-6
74500-82-6 | oxalic acid; 2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
CAS No: 74500-82-6 Catalog No: AG005WOP MDL No:
Product Description
Catalog Number:
AG005WOP
Chemical Name:
oxalic acid; 2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
CAS Number:
74500-82-6
Molecular Formula:
C18H18N2O7
Molecular Weight:
374.3447
IUPAC Name:
oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
InChI:
InChI=1S/2C16H16N2O3.C2H2O4/c2*19-15-13-7-1-2-8-14(13)16(20)18(15)21-12-6-5-11-17-9-3-4-10-17;3-1(4)2(5)6/h2*1-2,7-8H,3-4,9-12H2;(H,3,4)(H,5,6)
InChI Key:
RKVNBCQPQVPVIA-UHFFFAOYSA-N
SMILES:
O=C1N(OCC#CCN2CCCC2)C(=O)c2c1cccc2.OC(=O)C(=O)O
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
658.227g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
658.664g/mol
Monoisotopic Mass:
658.227g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
174A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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