C1CC(CC(C1)CN=C=O)CN=C=O
CAS: 38661-72-2
Name: 1,3-bis(isocyanatomethyl)cyclohexane
SMILES: C1CC(CC(C1)CN=C=O)CN=C=O

Molecular Processing

Molecular formula
C10H14N2O2
Molecular weight
194.23
Exact mass
194.1055
XLogP
1.46
TPSA
58.86
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
14
Rings
1
Aromatic rings
0
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.8
Molar refractivity
51.43

Supplementary Information

InChIKey: XSCLFFBWRKTMTE-UHFFFAOYSA-N
Synonyms
1,3-Bis(isocyanatomethyl)cyclohexane38661-72-2DTXSID60449331,3-Bis(methylisocyanate)cyclohexaneCyclohexane, 1,3-bis(isocyanatomethyl)-DTXCID4024933EYM450423GJ173.798HRefChem:4140371,3-bis(NCOMe)cyclohexane609-567-413-bis(isocyanatomethyl)cyclohexaneMFCD0012994775138-76-0Takenate 600[3-(isocyanatomethyl)cyclohexyl]methanisocyanateUNII-EYM450423GISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-SCHEMBL43488CHEMBL31847361,3-Bis(isocyanatomethyl)cyclohexane (mixt. cis & trans)1,3-diisocyanato methylcyclohexane1,3-diisocyanato methyl-cyclohexaneNBA66172Tox21_301661SBB0616721,3-bis(isocyanatomethyl)-cyclohexaneAKOS0001201061,3-bis-(isocyanato-methyl)-cyclohexaneNCGC00256035-01
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Involved in 8 reactions→

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