trans-(1R,2R)-1,2-diisocyanatocyclohexane

C8H10N2O2 — CID 54144541

IUPACtrans-(1R,2R)-1,2-diisocyanatocyclohexane
SMILESO=C=N[C@@H]1CCCC[C@H]1N=C=O
InChIInChI=1S/C8H10N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h7-8H,1-4H2/t7-,8-/m1/s1
InChIKeyODKSRULWLOLNJQ-HTQZYQBOSA-N
MW166.18 g/mol
LogP0.97
Rot. Bonds2

About trans-(1R,2R)-1,2-diisocyanatocyclohexane

trans-(1R,2R)-1,2-diisocyanatocyclohexane (PubChem CID 54144541) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is trans-(1R,2R)-1,2-diisocyanatocyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1,2-diisocyanatocyclohexane
PubChem CID54144541
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Nametrans-(1R,2R)-1,2-diisocyanatocyclohexane
SMILESO=C=N[C@@H]1CCCC[C@H]1N=C=O
InChIInChI=1S/C8H10N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h7-8H,1-4H2/t7-,8-/m1/s1
InChIKeyODKSRULWLOLNJQ-HTQZYQBOSA-N
XLogP0.97
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1,2-diisocyanatocyclohexane?
The IUPAC name of trans-(1R,2R)-1,2-diisocyanatocyclohexane (CID 54144541) is trans-(1R,2R)-1,2-diisocyanatocyclohexane.
What is the SMILES notation for trans-(1R,2R)-1,2-diisocyanatocyclohexane?
The canonical SMILES for trans-(1R,2R)-1,2-diisocyanatocyclohexane is O=C=N[C@@H]1CCCC[C@H]1N=C=O.
What is the InChIKey of trans-(1R,2R)-1,2-diisocyanatocyclohexane?
The InChIKey is ODKSRULWLOLNJQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h7-8H,1-4H2/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-1,2-diisocyanatocyclohexane?
trans-(1R,2R)-1,2-diisocyanatocyclohexane has a molecular weight of 166.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1,2-diisocyanatocyclohexane is sourced from PubChem (CID 54144541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).