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Home > Nitro Compounds > 85742-00-3
85742-00-3 | 1,3-Cycloheptanedione, 2-[(4-nitrophenyl)methylene]-
CAS No: 85742-00-3 Catalog No: AG004P4P MDL No:
Product Description
Catalog Number:
AG004P4P
Chemical Name:
1,3-Cycloheptanedione, 2-[(4-nitrophenyl)methylene]-
CAS Number:
85742-00-3
Molecular Formula:
C14H13NO4
Molecular Weight:
259.2573
IUPAC Name:
2-[(4-nitrophenyl)methylidene]cycloheptane-1,3-dione
InChI:
InChI=1S/C14H13NO4/c16-13-3-1-2-4-14(17)12(13)9-10-5-7-11(8-6-10)15(18)19/h5-9H,1-4H2
InChI Key:
FSEJQWOUTFVCQZ-UHFFFAOYSA-N
SMILES:
O=C1CCCCC(=O)C1=Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.084g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.261g/mol
Monoisotopic Mass:
259.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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