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79129-95-6 | Cyclohexane, 3-isocyanato-1,1,5-trimethyl-
CAS No: 79129-95-6 Catalog No: AG005BMW MDL No:
Product Description
Catalog Number:
AG005BMW
Chemical Name:
Cyclohexane, 3-isocyanato-1,1,5-trimethyl-
CAS Number:
79129-95-6
Molecular Formula:
C10H17NO
Molecular Weight:
167.2481
IUPAC Name:
3-isocyanato-1,1,5-trimethylcyclohexane
InChI:
InChI=1S/C10H17NO/c1-8-4-9(11-7-12)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3
InChI Key:
URTHTVUJNWVGAB-UHFFFAOYSA-N
SMILES:
O=C=NC1CC(C)CC(C1)(C)C
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.131g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.252g/mol
Monoisotopic Mass:
167.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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