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6914-62-1 | 1H-Benz[de]isoquinoline-1,3(2H)-dione,2-butyl-
CAS No: 6914-62-1 Catalog No: AG005X93 MDL No:
Product Description
Catalog Number:
AG005X93
Chemical Name:
1H-Benz[de]isoquinoline-1,3(2H)-dione,2-butyl-
CAS Number:
6914-62-1
Molecular Formula:
C16H15NO2
Molecular Weight:
253.2958
IUPAC Name:
2-butylbenzo[de]isoquinoline-1,3-dione
InChI:
InChI=1S/C16H15NO2/c1-2-3-10-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19/h4-9H,2-3,10H2,1H3
InChI Key:
LIHVVQORSPIPNB-UHFFFAOYSA-N
SMILES:
CCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
UNII:
X4O11L8K59
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.11g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.301g/mol
Monoisotopic Mass:
253.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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