(4R,5R)-4,5-diisocyanatocyclohexene

C8H8N2O2 — CID 66561056

IUPAC(4R,5R)-4,5-diisocyanatocyclohexene
SMILESO=C=N[C@@H]1CC=CC[C@H]1N=C=O
InChIInChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-2,7-8H,3-4H2/t7-,8-/m1/s1
InChIKeyQSNHRMQOFWHOSC-HTQZYQBOSA-N
MW164.16 g/mol
LogP0.75
Rot. Bonds2

About (4R,5R)-4,5-diisocyanatocyclohexene

(4R,5R)-4,5-diisocyanatocyclohexene (PubChem CID 66561056) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is (4R,5R)-4,5-diisocyanatocyclohexene.

Molecular Properties

Compound Name(4R,5R)-4,5-diisocyanatocyclohexene
PubChem CID66561056
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name(4R,5R)-4,5-diisocyanatocyclohexene
SMILESO=C=N[C@@H]1CC=CC[C@H]1N=C=O
InChIInChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-2,7-8H,3-4H2/t7-,8-/m1/s1
InChIKeyQSNHRMQOFWHOSC-HTQZYQBOSA-N
XLogP0.75
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.75
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-diisocyanatocyclohexene?
The IUPAC name of (4R,5R)-4,5-diisocyanatocyclohexene (CID 66561056) is (4R,5R)-4,5-diisocyanatocyclohexene.
What is the SMILES notation for (4R,5R)-4,5-diisocyanatocyclohexene?
The canonical SMILES for (4R,5R)-4,5-diisocyanatocyclohexene is O=C=N[C@@H]1CC=CC[C@H]1N=C=O.
What is the InChIKey of (4R,5R)-4,5-diisocyanatocyclohexene?
The InChIKey is QSNHRMQOFWHOSC-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-2,7-8H,3-4H2/t7-,8-/m1/s1.
What are the key properties of (4R,5R)-4,5-diisocyanatocyclohexene?
(4R,5R)-4,5-diisocyanatocyclohexene has a molecular weight of 164.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-diisocyanatocyclohexene is sourced from PubChem (CID 66561056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).