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149574-35-6 | Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 2,7-dinitro-, methyl ester
CAS No: 149574-35-6 Catalog No: AG001LUH MDL No:
Product Description
Catalog Number:
AG001LUH
Chemical Name:
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 2,7-dinitro-, methyl ester
CAS Number:
149574-35-6
Molecular Formula:
C10H8N2O6
Molecular Weight:
252.1803
IUPAC Name:
methyl 2,7-dinitrocubane-1-carboxylate
InChI:
InChI=1S/C10H8N2O6/c1-18-7(13)8-5-3-2-4(10(3,8)12(16)17)6(8)9(2,5)11(14)15/h2-6H,1H3
InChI Key:
CALZAILSGDZPNU-UHFFFAOYSA-N
SMILES:
COC(=O)C12C3C4C2(C2C1C3(C42)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.038g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.182g/mol
Monoisotopic Mass:
252.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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