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Home > Nitro Compounds > 70076-24-3
70076-24-3 | 4-Pentenoic acid, 5-(4-nitrophenyl)-3-oxo-, methyl ester
CAS No: 70076-24-3 Catalog No: AG005R6P MDL No:
Product Description
Catalog Number:
AG005R6P
Chemical Name:
4-Pentenoic acid, 5-(4-nitrophenyl)-3-oxo-, methyl ester
CAS Number:
70076-24-3
Molecular Formula:
C12H11NO5
Molecular Weight:
249.2194
IUPAC Name:
methyl 5-(4-nitrophenyl)-3-oxopent-4-enoate
InChI:
InChI=1S/C12H11NO5/c1-18-12(15)8-11(14)7-4-9-2-5-10(6-3-9)13(16)17/h2-7H,8H2,1H3
InChI Key:
GAPBYMUNILMWTI-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)C=Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.064g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.222g/mol
Monoisotopic Mass:
249.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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