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Home > Nitro Compounds > 89154-38-1
89154-38-1 | 2-Pentyn-1-one, 4-methoxy-4-methyl-1-(4-nitrophenyl)-
CAS No: 89154-38-1 Catalog No: AG003WYX MDL No:
Product Description
Catalog Number:
AG003WYX
Chemical Name:
2-Pentyn-1-one, 4-methoxy-4-methyl-1-(4-nitrophenyl)-
CAS Number:
89154-38-1
Molecular Formula:
C13H13NO4
Molecular Weight:
247.2466
IUPAC Name:
4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-yn-1-one
InChI:
InChI=1S/C13H13NO4/c1-13(2,18-3)9-8-12(15)10-4-6-11(7-5-10)14(16)17/h4-7H,1-3H3
InChI Key:
RECVTUIJYZEVJF-UHFFFAOYSA-N
SMILES:
COC(C#CC(=O)c1ccc(cc1)[N+](=O)[O-])(C)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.25g/mol
Monoisotopic Mass:
247.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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