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88940-80-1 | 1H-Isoindole-1,3(2H)-dione, 2-[4-(5-pyrimidinyl)butyl]-
CAS No: 88940-80-1 Catalog No: AG0048E3 MDL No:
Product Description
Catalog Number:
AG0048E3
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-[4-(5-pyrimidinyl)butyl]-
CAS Number:
88940-80-1
Molecular Formula:
C16H15N3O2
Molecular Weight:
281.3092
IUPAC Name:
2-(4-pyrimidin-5-ylbutyl)isoindole-1,3-dione
InChI:
InChI=1S/C16H15N3O2/c20-15-13-6-1-2-7-14(13)16(21)19(15)8-4-3-5-12-9-17-11-18-10-12/h1-2,6-7,9-11H,3-5,8H2
InChI Key:
ADNPCYDNWZMYAO-UHFFFAOYSA-N
SMILES:
O=C1N(CCCCc2cncnc2)C(=O)c2c1cccc2
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.116g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.315g/mol
Monoisotopic Mass:
281.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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