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Home > Nitro Compounds > 113436-40-1
113436-40-1 | 3-Buten-2-one, 3-nitro-4-(4-nitrophenyl)-, (E)- (9CI)
CAS No: 113436-40-1 Catalog No: AG0008KU MDL No:
Product Description
Catalog Number:
AG0008KU
Chemical Name:
3-Buten-2-one, 3-nitro-4-(4-nitrophenyl)-, (E)- (9CI)
CAS Number:
113436-40-1
Molecular Formula:
C10H8N2O5
Molecular Weight:
236.1809
IUPAC Name:
3-nitro-4-(4-nitrophenyl)but-3-en-2-one
InChI:
InChI=1S/C10H8N2O5/c1-7(13)10(12(16)17)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3
InChI Key:
GKXBRPSLGUXMJQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)/C=C(\C(=O)C)/[N+](=O)[O-]
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.183g/mol
Monoisotopic Mass:
236.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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