trans-(1S,3S)-1,3-diisocyanatocyclohexane

C8H10N2O2 — CID 87409790

IUPACtrans-(1S,3S)-1,3-diisocyanatocyclohexane
SMILESO=C=N[C@H]1CCC[C@H](N=C=O)C1
InChIInChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2/t7-,8-/m0/s1
InChIKeyGNQKHBSIBXSFFD-YUMQZZPRSA-N
MW166.18 g/mol
LogP0.97
Rot. Bonds2

About trans-(1S,3S)-1,3-diisocyanatocyclohexane

trans-(1S,3S)-1,3-diisocyanatocyclohexane (PubChem CID 87409790) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is trans-(1S,3S)-1,3-diisocyanatocyclohexane.

Molecular Properties

Compound Nametrans-(1S,3S)-1,3-diisocyanatocyclohexane
PubChem CID87409790
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Nametrans-(1S,3S)-1,3-diisocyanatocyclohexane
SMILESO=C=N[C@H]1CCC[C@H](N=C=O)C1
InChIInChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2/t7-,8-/m0/s1
InChIKeyGNQKHBSIBXSFFD-YUMQZZPRSA-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-(1S,3S)-1,3-diisocyanatocyclohexane?
The IUPAC name of trans-(1S,3S)-1,3-diisocyanatocyclohexane (CID 87409790) is trans-(1S,3S)-1,3-diisocyanatocyclohexane.
What is the SMILES notation for trans-(1S,3S)-1,3-diisocyanatocyclohexane?
The canonical SMILES for trans-(1S,3S)-1,3-diisocyanatocyclohexane is O=C=N[C@H]1CCC[C@H](N=C=O)C1.
What is the InChIKey of trans-(1S,3S)-1,3-diisocyanatocyclohexane?
The InChIKey is GNQKHBSIBXSFFD-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2/t7-,8-/m0/s1.
What are the key properties of trans-(1S,3S)-1,3-diisocyanatocyclohexane?
trans-(1S,3S)-1,3-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-(1S,3S)-1,3-diisocyanatocyclohexane is sourced from PubChem (CID 87409790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).