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1104546-89-5 | 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione
CAS No: 1104546-89-5 Catalog No: AG008Y4P MDL No:
Product Description
Catalog Number:
AG008Y4P
Chemical Name:
4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione
CAS Number:
1104546-89-5
Molecular Formula:
C15H12N2O2
Molecular Weight:
252.2680
IUPAC Name:
(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
InChI:
InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
InChI Key:
BTYSIDSTHDDAJW-LCYFTJDESA-N
SMILES:
O=C1NC(=O)c2c(C1=Cc1cccn1C)cccc2
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
252.09g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.273g/mol
Monoisotopic Mass:
252.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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