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90861-79-3 | 3,4-Isoquinolinedione, 1,2-dihydro-2-(hydroxymethyl)-1-phenyl-
CAS No: 90861-79-3 Catalog No: AG00H5XA MDL No:
Product Description
Catalog Number:
AG00H5XA
Chemical Name:
3,4-Isoquinolinedione, 1,2-dihydro-2-(hydroxymethyl)-1-phenyl-
CAS Number:
90861-79-3
Molecular Formula:
C16H13NO3
Molecular Weight:
267.2793
IUPAC Name:
2-(hydroxymethyl)-1-phenyl-1H-isoquinoline-3,4-dione
InChI:
InChI=1S/C16H13NO3/c18-10-17-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(19)16(17)20/h1-9,14,18H,10H2
InChI Key:
DMTPCECGXUZJTL-UHFFFAOYSA-N
SMILES:
OCN1C(c2ccccc2)c2ccccc2C(=O)C1=O
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.09g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.284g/mol
Monoisotopic Mass:
267.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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