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286402-79-7 | 3-Buten-2-one, 3-nitro-
CAS No: 286402-79-7 Catalog No: AG002VXL MDL No:
Product Description
Catalog Number:
AG002VXL
Chemical Name:
3-Buten-2-one, 3-nitro-
CAS Number:
286402-79-7
Molecular Formula:
C4H5NO3
Molecular Weight:
115.0874
IUPAC Name:
3-nitrobut-3-en-2-one
InChI:
InChI=1S/C4H5NO3/c1-3(4(2)6)5(7)8/h1H2,2H3
InChI Key:
GMWLYXLYSBPDDE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C(=C)C(=O)C
Properties
Complexity:
144
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
115.027g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
115.088g/mol
Monoisotopic Mass:
115.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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