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6587-80-0 | 1,3-Dihydro-7-methoxy-1,3,3-trimethyl-6-nitrospiro(2H-1-benzopyran-2,2-(2H)indole)
CAS No: 6587-80-0 Catalog No: AG006MP3 MDL No:
Product Description
Catalog Number:
AG006MP3
Chemical Name:
1,3-Dihydro-7-methoxy-1,3,3-trimethyl-6-nitrospiro(2H-1-benzopyran-2,2-(2H)indole)
CAS Number:
6587-80-0
Molecular Formula:
C20H20N2O4
Molecular Weight:
352.3838
IUPAC Name:
7-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
InChI:
InChI=1S/C20H20N2O4/c1-19(2)14-7-5-6-8-15(14)21(3)20(19)10-9-13-11-16(22(23)24)18(25-4)12-17(13)26-20/h5-12H,1-4H3
InChI Key:
YVXQOVOKDWEDNL-UHFFFAOYSA-N
SMILES:
COc1cc2OC3(C=Cc2cc1[N+](=O)[O-])N(C)c1c(C3(C)C)cccc1
EC Number:
229-518-7
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.142g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.39g/mol
Monoisotopic Mass:
352.142g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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