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Home > Nitro Compounds > 64840-55-7
64840-55-7 | 1(2H)-Isoquinolinone, 2-[(4-methoxyphenyl)methyl]-5-nitro-
CAS No: 64840-55-7 Catalog No: AG00H5YB MDL No:
Product Description
Catalog Number:
AG00H5YB
Chemical Name:
1(2H)-Isoquinolinone, 2-[(4-methoxyphenyl)methyl]-5-nitro-
CAS Number:
64840-55-7
Molecular Formula:
C17H14N2O4
Molecular Weight:
310.3041
IUPAC Name:
2-[(4-methoxyphenyl)methyl]-5-nitroisoquinolin-1-one
InChI:
InChI=1S/C17H14N2O4/c1-23-13-7-5-12(6-8-13)11-18-10-9-14-15(17(18)20)3-2-4-16(14)19(21)22/h2-10H,11H2,1H3
InChI Key:
FFOHVVYDDIMUBB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cn1ccc2c(c1=O)cccc2[N+](=O)[O-]
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.095g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.309g/mol
Monoisotopic Mass:
310.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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