1,1,5-triisocyanatopentane

C8H9N3O3 — CID 134346461

IUPAC1,1,5-triisocyanatopentane
SMILESO=C=NCCCCC(N=C=O)N=C=O
InChIInChI=1S/C8H9N3O3/c12-5-9-4-2-1-3-8(10-6-13)11-7-14/h8H,1-4H2
InChIKeyMXXOFZAXBYNIEJ-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.49
Rot. Bonds7

About 1,1,5-triisocyanatopentane

1,1,5-triisocyanatopentane (PubChem CID 134346461) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,1,5-triisocyanatopentane.

Molecular Properties

Compound Name1,1,5-triisocyanatopentane
PubChem CID134346461
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name1,1,5-triisocyanatopentane
SMILESO=C=NCCCCC(N=C=O)N=C=O
InChIInChI=1S/C8H9N3O3/c12-5-9-4-2-1-3-8(10-6-13)11-7-14/h8H,1-4H2
InChIKeyMXXOFZAXBYNIEJ-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,1,4,6-tetraisocyanatohexane
CID 152640510
1-isocyanato-23-methyltetracosane
CID 140840712
(7S)-1,7-diisocyanatoundecane
CID 89383286
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
5,9-diisocyanatononanoic acid
CID 88800623
1,1-diisocyanato-5-methylhexane
CID 141009823
9,19-diisocyanatononadec-1-ene
CID 88776266
1,9-diisocyanato-7,8,10-trimethylundecane
CID 175032779

Frequently Asked Questions

What is the IUPAC name of 1,1,5-triisocyanatopentane?
The IUPAC name of 1,1,5-triisocyanatopentane (CID 134346461) is 1,1,5-triisocyanatopentane.
What is the SMILES notation for 1,1,5-triisocyanatopentane?
The canonical SMILES for 1,1,5-triisocyanatopentane is O=C=NCCCCC(N=C=O)N=C=O.
What is the InChIKey of 1,1,5-triisocyanatopentane?
The InChIKey is MXXOFZAXBYNIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c12-5-9-4-2-1-3-8(10-6-13)11-7-14/h8H,1-4H2.
What are the key properties of 1,1,5-triisocyanatopentane?
1,1,5-triisocyanatopentane has a molecular weight of 195.18 g/mol, XLogP of 0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-triisocyanatopentane is sourced from PubChem (CID 134346461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).