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Home > Nitro Compounds > 114650-00-9
114650-00-9 | Phenol, 2-methoxy-6-[2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]-
CAS No: 114650-00-9 Catalog No: AG000EXZ MDL No:
Product Description
Catalog Number:
AG000EXZ
Chemical Name:
Phenol, 2-methoxy-6-[2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]-
CAS Number:
114650-00-9
Molecular Formula:
C13H12N2O5
Molecular Weight:
276.2448
IUPAC Name:
2-methoxy-6-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
InChI:
InChI=1S/C13H12N2O5/c1-8-12(15(17)18)10(20-14-8)7-6-9-4-3-5-11(19-2)13(9)16/h3-7,16H,1-2H3
InChI Key:
XKEQUSJSHULROS-UHFFFAOYSA-N
SMILES:
COc1cccc(c1O)C=Cc1onc(c1[N+](=O)[O-])C
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.248g/mol
Monoisotopic Mass:
276.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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