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Home > Nitro Compounds > 75227-18-8
75227-18-8 | ethyl 4-(3-nitrophenyl)-4-oxobutanoate
CAS No: 75227-18-8 Catalog No: AG005CV5 MDL No:MFCD02261329
Product Description
Catalog Number:
AG005CV5
Chemical Name:
ethyl 4-(3-nitrophenyl)-4-oxobutanoate
CAS Number:
75227-18-8
Molecular Formula:
C12H13NO5
Molecular Weight:
251.2353
MDL Number:
MFCD02261329
IUPAC Name:
ethyl 4-(3-nitrophenyl)-4-oxobutanoate
InChI:
InChI=1S/C12H13NO5/c1-2-18-12(15)7-6-11(14)9-4-3-5-10(8-9)13(16)17/h3-5,8H,2,6-7H2,1H3
InChI Key:
LTQNCORYKZHCPK-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCC(=O)c1cccc(c1)[N+](=O)[O-]
NSC Number:
162048
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.238g/mol
Monoisotopic Mass:
251.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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