1,3-diisocyanatocyclopentane

C7H8N2O2 — CID 11948531

IUPAC1,3-diisocyanatocyclopentane
SMILESO=C=NC1CCC(N=C=O)C1
InChIInChI=1S/C7H8N2O2/c10-4-8-6-1-2-7(3-6)9-5-11/h6-7H,1-3H2
InChIKeyHJXDYZHSBKUFMA-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.58
Rot. Bonds2

About 1,3-diisocyanatocyclopentane

1,3-diisocyanatocyclopentane (PubChem CID 11948531) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1,3-diisocyanatocyclopentane.

Molecular Properties

Compound Name1,3-diisocyanatocyclopentane
PubChem CID11948531
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1,3-diisocyanatocyclopentane
SMILESO=C=NC1CCC(N=C=O)C1
InChIInChI=1S/C7H8N2O2/c10-4-8-6-1-2-7(3-6)9-5-11/h6-7H,1-3H2
InChIKeyHJXDYZHSBKUFMA-UHFFFAOYSA-N
XLogP0.58
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.58
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 1,3-diisocyanatocyclopentane?
The IUPAC name of 1,3-diisocyanatocyclopentane (CID 11948531) is 1,3-diisocyanatocyclopentane.
What is the SMILES notation for 1,3-diisocyanatocyclopentane?
The canonical SMILES for 1,3-diisocyanatocyclopentane is O=C=NC1CCC(N=C=O)C1.
What is the InChIKey of 1,3-diisocyanatocyclopentane?
The InChIKey is HJXDYZHSBKUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c10-4-8-6-1-2-7(3-6)9-5-11/h6-7H,1-3H2.
What are the key properties of 1,3-diisocyanatocyclopentane?
1,3-diisocyanatocyclopentane has a molecular weight of 152.15 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatocyclopentane is sourced from PubChem (CID 11948531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).