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Home > Nitro Compounds > 2961-84-4
2961-84-4 | 2,4,6-Cycloheptatrien-1-one, 2-[(4-nitrobenzoyl)oxy]-
CAS No: 2961-84-4 Catalog No: AG002YWX MDL No:
Product Description
Catalog Number:
AG002YWX
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-[(4-nitrobenzoyl)oxy]-
CAS Number:
2961-84-4
Molecular Formula:
C14H9NO5
Molecular Weight:
271.2250
IUPAC Name:
(7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate
InChI:
InChI=1S/C14H9NO5/c16-12-4-2-1-3-5-13(12)20-14(17)10-6-8-11(9-7-10)15(18)19/h1-9H
InChI Key:
FYMMOYJRZNRRAT-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Oc1cccccc1=O
NSC Number:
79555
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.048g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.228g/mol
Monoisotopic Mass:
271.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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