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Home > Nitro Compounds > 1000571-72-1
1000571-72-1 | 4-(4-Nitrophenyl)-3-oxobutyric acid methyl ester
CAS No: 1000571-72-1 Catalog No: AG01F2Q5 MDL No:
Product Description
Catalog Number:
AG01F2Q5
Chemical Name:
4-(4-Nitrophenyl)-3-oxobutyric acid methyl ester
CAS Number:
1000571-72-1
Molecular Formula:
C11H11NO5
Molecular Weight:
237.2087
IUPAC Name:
methyl 4-(4-nitrophenyl)-3-oxobutanoate
InChI:
InChI=1S/C11H11NO5/c1-17-11(14)7-10(13)6-8-2-4-9(5-3-8)12(15)16/h2-5H,6-7H2,1H3
InChI Key:
RJWOENCNDBYJFC-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.211g/mol
Monoisotopic Mass:
237.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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