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Home > Nitro Compounds > 391649-88-0
391649-88-0 | 4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3-oxopentanenitrile
CAS No: 391649-88-0 Catalog No: AG00IX77 MDL No:MFCD00170349
Product Description
Catalog Number:
AG00IX77
Chemical Name:
4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3-oxopentanenitrile
CAS Number:
391649-88-0
Molecular Formula:
C14H14N2O3
Molecular Weight:
258.2726
MDL Number:
MFCD00170349
IUPAC Name:
4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3-oxopentanenitrile
InChI:
InChI=1S/C14H14N2O3/c1-14(2,3)13(17)11(9-15)8-10-6-4-5-7-12(10)16(18)19/h4-8H,1-3H3
InChI Key:
FFOBHYRKCYFUFD-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)C(C)(C)C
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.277g/mol
Monoisotopic Mass:
258.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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