1,2,3-triisocyanatopropane

C6H5N3O3 — CID 18683711

IUPAC1,2,3-triisocyanatopropane
SMILESO=C=NCC(CN=C=O)N=C=O
InChIInChI=1S/C6H5N3O3/c10-3-7-1-6(9-5-12)2-8-4-11/h6H,1-2H2
InChIKeyIUBBUFFEDKCLTI-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.64
Rot. Bonds5

About 1,2,3-triisocyanatopropane

1,2,3-triisocyanatopropane (PubChem CID 18683711) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 1,2,3-triisocyanatopropane.

Molecular Properties

Compound Name1,2,3-triisocyanatopropane
PubChem CID18683711
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name1,2,3-triisocyanatopropane
SMILESO=C=NCC(CN=C=O)N=C=O
InChIInChI=1S/C6H5N3O3/c10-3-7-1-6(9-5-12)2-8-4-11/h6H,1-2H2
InChIKeyIUBBUFFEDKCLTI-UHFFFAOYSA-N
XLogP-0.64
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.64
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'}

Analyze 1,2,3-triisocyanatopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propane, 1,3-diisocyanato-
CID 11948527
1,2-Diisocyanatopropane
CID 17801152
1,2-Diisocyanatocyclopropane
CID 13108220
1,3-Diisocyanatocyclobutane
CID 14598535
1,2-Diisocyanatobutane
CID 18965595
Isocyanatoethane;2-isocyanatopropane
CID 19748904
1,2,3,4-Tetraisocyanatobutane
CID 19873495
1,2,3-Triisocyanatobutane
CID 19873496
1,2,4-Triisocyanatobutane
CID 21553816
2,3-Diisocyanatobutane
CID 21894208
1,2-Diisocyanatocyclobutane
CID 21908501
1,3-Diisocyanatobutane
CID 22019922

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triisocyanatopropane?
The IUPAC name of 1,2,3-triisocyanatopropane (CID 18683711) is 1,2,3-triisocyanatopropane.
What is the SMILES notation for 1,2,3-triisocyanatopropane?
The canonical SMILES for 1,2,3-triisocyanatopropane is O=C=NCC(CN=C=O)N=C=O.
What is the InChIKey of 1,2,3-triisocyanatopropane?
The InChIKey is IUBBUFFEDKCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c10-3-7-1-6(9-5-12)2-8-4-11/h6H,1-2H2.
What are the key properties of 1,2,3-triisocyanatopropane?
1,2,3-triisocyanatopropane has a molecular weight of 167.12 g/mol, XLogP of -0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triisocyanatopropane is sourced from PubChem (CID 18683711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).