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Home > Nitro Compounds > 859843-60-0
859843-60-0 | ETHYL 4-(2-HYDROXY-5-METHYL-3-NITROPHENYL)-2,4-DIOXOBUTANOATE
CAS No: 859843-60-0 Catalog No: AG00H218 MDL No:MFCD08443987
Product Description
Catalog Number:
AG00H218
Chemical Name:
ETHYL 4-(2-HYDROXY-5-METHYL-3-NITROPHENYL)-2,4-DIOXOBUTANOATE
CAS Number:
859843-60-0
Molecular Formula:
C13H13NO7
Molecular Weight:
295.2448
MDL Number:
MFCD08443987
IUPAC Name:
ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate
InChI:
InChI=1S/C13H13NO7/c1-3-21-13(18)11(16)6-10(15)8-4-7(2)5-9(12(8)17)14(19)20/h4-5,17H,3,6H2,1-2H3
InChI Key:
CTRVSQSUFVRCOP-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)CC(=O)c1cc(C)cc(c1O)[N+](=O)[O-]
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
295.247g/mol
Monoisotopic Mass:
295.069g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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