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13595-21-6 | "1,3-diisocyanatoadamantane"
CAS No: 13595-21-6 Catalog No: AG01FPAX MDL No:
Product Description
Catalog Number:
AG01FPAX
Chemical Name:
"1,3-diisocyanatoadamantane"
CAS Number:
13595-21-6
Molecular Formula:
C12H14N2O2
Molecular Weight:
218.2518
IUPAC Name:
adamantane-1,3-dicarbonyl isocyanate
InChI:
InChI=1S/C14H14N2O4/c17-7-15-11(19)13-2-9-1-10(4-13)5-14(3-9,6-13)12(20)16-8-18/h9-10H,1-6H2
InChI Key:
HAQXDZNAUZHXRT-UHFFFAOYSA-N
SMILES:
O=C=NC12CC3CC(C1)CC(C2)(C3)N=C=O
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.095g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.276g/mol
Monoisotopic Mass:
274.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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