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877956-10-0 | 5-Hexen-2-one, 5-nitro-6-phenyl-, (5E)-
CAS No: 877956-10-0 Catalog No: AG004F8D MDL No:
Product Description
Catalog Number:
AG004F8D
Chemical Name:
5-Hexen-2-one, 5-nitro-6-phenyl-, (5E)-
CAS Number:
877956-10-0
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
5-nitro-6-phenylhex-5-en-2-one
InChI:
InChI=1S/C12H13NO3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChI Key:
XMDDSUNXUZASKP-UHFFFAOYSA-N
SMILES:
CC(=O)CC/C(=C\c1ccccc1)/[N+](=O)[O-]
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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