1,3,5-triisocyanatopentane

C8H9N3O3 — CID 19798161

IUPAC1,3,5-triisocyanatopentane
SMILESO=C=NCCC(CCN=C=O)N=C=O
InChIInChI=1S/C8H9N3O3/c12-5-9-3-1-8(11-7-14)2-4-10-6-13/h8H,1-4H2
InChIKeyRSSXARGLGJGRJO-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.14
Rot. Bonds7

About 1,3,5-triisocyanatopentane

1,3,5-triisocyanatopentane (PubChem CID 19798161) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,3,5-triisocyanatopentane.

Molecular Properties

Compound Name1,3,5-triisocyanatopentane
PubChem CID19798161
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name1,3,5-triisocyanatopentane
SMILESO=C=NCCC(CCN=C=O)N=C=O
InChIInChI=1S/C8H9N3O3/c12-5-9-3-1-8(11-7-14)2-4-10-6-13/h8H,1-4H2
InChIKeyRSSXARGLGJGRJO-UHFFFAOYSA-N
XLogP0.14
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,5-triisocyanatopentane?
The IUPAC name of 1,3,5-triisocyanatopentane (CID 19798161) is 1,3,5-triisocyanatopentane.
What is the SMILES notation for 1,3,5-triisocyanatopentane?
The canonical SMILES for 1,3,5-triisocyanatopentane is O=C=NCCC(CCN=C=O)N=C=O.
What is the InChIKey of 1,3,5-triisocyanatopentane?
The InChIKey is RSSXARGLGJGRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c12-5-9-3-1-8(11-7-14)2-4-10-6-13/h8H,1-4H2.
What are the key properties of 1,3,5-triisocyanatopentane?
1,3,5-triisocyanatopentane has a molecular weight of 195.18 g/mol, XLogP of 0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triisocyanatopentane is sourced from PubChem (CID 19798161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).