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Home > Nitro Compounds > 2059941-97-6
2059941-97-6 | 4-methyl-2-(4-nitrophenyl)-3-oxopentanenitrile
CAS No: 2059941-97-6 Catalog No: AG01BP3A MDL No:MFCD30499844
Product Description
Catalog Number:
AG01BP3A
Chemical Name:
4-methyl-2-(4-nitrophenyl)-3-oxopentanenitrile
CAS Number:
2059941-97-6
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
MDL Number:
MFCD30499844
IUPAC Name:
4-methyl-2-(4-nitrophenyl)-3-oxopentanenitrile
InChI:
InChI=1S/C12H12N2O3/c1-8(2)12(15)11(7-13)9-3-5-10(6-4-9)14(16)17/h3-6,8,11H,1-2H3
InChI Key:
PANUWOIYTVYKPF-UHFFFAOYSA-N
SMILES:
CC(C(=O)C(c1ccc(cc1)[N+](=O)[O-])C#N)C
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.085g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.239g/mol
Monoisotopic Mass:
232.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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