1,5-diisocyanatopentane

C7H10N2O2 — CID 11948526

IUPAC1,5-diisocyanatopentane
SMILESO=C=NCCCCCN=C=O
InChIInChI=1S/C7H10N2O2/c10-6-8-4-2-1-3-5-9-7-11/h1-5H2
InChIKeyDFPJRUKWEPYFJT-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.83
Rot. Bonds6

About 1,5-diisocyanatopentane

1,5-diisocyanatopentane (PubChem CID 11948526) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1,5-diisocyanatopentane.

Molecular Properties

Compound Name1,5-diisocyanatopentane
PubChem CID11948526
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1,5-diisocyanatopentane
SMILESO=C=NCCCCCN=C=O
InChIInChI=1S/C7H10N2O2/c10-6-8-4-2-1-3-5-9-7-11/h1-5H2
InChIKeyDFPJRUKWEPYFJT-UHFFFAOYSA-N
XLogP0.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,5-diisocyanatopentane?
The IUPAC name of 1,5-diisocyanatopentane (CID 11948526) is 1,5-diisocyanatopentane.
What is the SMILES notation for 1,5-diisocyanatopentane?
The canonical SMILES for 1,5-diisocyanatopentane is O=C=NCCCCCN=C=O.
What is the InChIKey of 1,5-diisocyanatopentane?
The InChIKey is DFPJRUKWEPYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-6-8-4-2-1-3-5-9-7-11/h1-5H2.
What are the key properties of 1,5-diisocyanatopentane?
1,5-diisocyanatopentane has a molecular weight of 154.17 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanatopentane is sourced from PubChem (CID 11948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).