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168140-91-8 | 3-Buten-2-one, 4-(dimethylamino)-3-[(4-nitrobenzoyl)oxy]-, (3Z)-
CAS No: 168140-91-8 Catalog No: AG001XU6 MDL No:
Product Description
Catalog Number:
AG001XU6
Chemical Name:
3-Buten-2-one, 4-(dimethylamino)-3-[(4-nitrobenzoyl)oxy]-, (3Z)-
CAS Number:
168140-91-8
Molecular Formula:
C13H14N2O5
Molecular Weight:
278.2607
IUPAC Name:
[1-(dimethylamino)-3-oxobut-1-en-2-yl] 4-nitrobenzoate
InChI:
InChI=1S/C13H14N2O5/c1-9(16)12(8-14(2)3)20-13(17)10-4-6-11(7-5-10)15(18)19/h4-8H,1-3H3
InChI Key:
PNMCIZWVDSZRPH-UHFFFAOYSA-N
SMILES:
CN(/C=C(/C(=O)C)\OC(=O)c1ccc(cc1)[N+](=O)[O-])C
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.09g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.264g/mol
Monoisotopic Mass:
278.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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