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Home > Nitro Compounds > 39562-25-9
39562-25-9 | Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate
CAS No: 39562-25-9 Catalog No: AG003R4J MDL No:MFCD01234175
Product Description
Catalog Number:
AG003R4J
Chemical Name:
Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate
CAS Number:
39562-25-9
Molecular Formula:
C14H15NO5
Molecular Weight:
277.2726
MDL Number:
MFCD01234175
IUPAC Name:
propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
InChI:
InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
InChI Key:
KSZOTXZFYCRWQK-MDWZMJQESA-N
SMILES:
CC(OC(=O)/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)C)C
EC Number:
609-720-5
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
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:
5
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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