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77888-04-1 | Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, propyl ester
CAS No: 77888-04-1 Catalog No: AG0056WH MDL No:
Product Description
Catalog Number:
AG0056WH
Chemical Name:
Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, propyl ester
CAS Number:
77888-04-1
Molecular Formula:
C14H15NO5
Molecular Weight:
277.2726
IUPAC Name:
propyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
InChI:
InChI=1S/C14H15NO5/c1-3-7-20-14(17)13(10(2)16)9-11-5-4-6-12(8-11)15(18)19/h4-6,8-9H,3,7H2,1-2H3
InChI Key:
RLNNNBPFZYVQKJ-UHFFFAOYSA-N
SMILES:
CCCOC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])C(=O)C
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.095g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.276g/mol
Monoisotopic Mass:
277.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.7
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