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Home > Nitro Compounds > 1087725-58-3
1087725-58-3 | 2-(3-Nitrophenyl)hexahydro-1,3-benzodioxole
CAS No: 1087725-58-3 Catalog No: AG00HB8K MDL No:MFCD12972424
Product Description
Catalog Number:
AG00HB8K
Chemical Name:
2-(3-Nitrophenyl)hexahydro-1,3-benzodioxole
CAS Number:
1087725-58-3
Molecular Formula:
C13H15NO4
Molecular Weight:
249.2625
MDL Number:
MFCD12972424
IUPAC Name:
2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
InChI:
InChI=1S/C13H15NO4/c15-14(16)10-5-3-4-9(8-10)13-17-11-6-1-2-7-12(11)18-13/h3-5,8,11-13H,1-2,6-7H2
InChI Key:
FBLGHFGQOUTXPP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)C1OC2C(O1)CCCC2
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.266g/mol
Monoisotopic Mass:
249.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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