1,2,3-triisocyanatobutane

C7H7N3O3 — CID 19873496

IUPAC1,2,3-triisocyanatobutane
SMILESCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C7H7N3O3/c1-6(9-4-12)7(10-5-13)2-8-3-11/h6-7H,2H2,1H3
InChIKeyHDSHTWXWLALHCZ-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.25
Rot. Bonds5

About 1,2,3-triisocyanatobutane

1,2,3-triisocyanatobutane (PubChem CID 19873496) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 1,2,3-triisocyanatobutane.

Molecular Properties

Compound Name1,2,3-triisocyanatobutane
PubChem CID19873496
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name1,2,3-triisocyanatobutane
SMILESCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C7H7N3O3/c1-6(9-4-12)7(10-5-13)2-8-3-11/h6-7H,2H2,1H3
InChIKeyHDSHTWXWLALHCZ-UHFFFAOYSA-N
XLogP-0.25
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.25
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 1,2,3-triisocyanatobutane?
The IUPAC name of 1,2,3-triisocyanatobutane (CID 19873496) is 1,2,3-triisocyanatobutane.
What is the SMILES notation for 1,2,3-triisocyanatobutane?
The canonical SMILES for 1,2,3-triisocyanatobutane is CC(N=C=O)C(CN=C=O)N=C=O.
What is the InChIKey of 1,2,3-triisocyanatobutane?
The InChIKey is HDSHTWXWLALHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-6(9-4-12)7(10-5-13)2-8-3-11/h6-7H,2H2,1H3.
What are the key properties of 1,2,3-triisocyanatobutane?
1,2,3-triisocyanatobutane has a molecular weight of 181.15 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triisocyanatobutane is sourced from PubChem (CID 19873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).