1,2,3,4-tetraisocyanatobutane

C8H6N4O4 — CID 19873495

IUPAC1,2,3,4-tetraisocyanatobutane
SMILESO=C=NCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C8H6N4O4/c13-3-9-1-7(11-5-15)8(12-6-16)2-10-4-14/h7-8H,1-2H2
InChIKeyMGZPILVOXGOTMY-UHFFFAOYSA-N
MW222.16 g/mol
LogP-0.93
Rot. Bonds7

About 1,2,3,4-tetraisocyanatobutane

1,2,3,4-tetraisocyanatobutane (PubChem CID 19873495) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 1,2,3,4-tetraisocyanatobutane.

Molecular Properties

Compound Name1,2,3,4-tetraisocyanatobutane
PubChem CID19873495
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name1,2,3,4-tetraisocyanatobutane
SMILESO=C=NCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C8H6N4O4/c13-3-9-1-7(11-5-15)8(12-6-16)2-10-4-14/h7-8H,1-2H2
InChIKeyMGZPILVOXGOTMY-UHFFFAOYSA-N
XLogP-0.93
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,2,3,4-tetraisocyanatobutane?
The IUPAC name of 1,2,3,4-tetraisocyanatobutane (CID 19873495) is 1,2,3,4-tetraisocyanatobutane.
What is the SMILES notation for 1,2,3,4-tetraisocyanatobutane?
The canonical SMILES for 1,2,3,4-tetraisocyanatobutane is O=C=NCC(N=C=O)C(CN=C=O)N=C=O.
What is the InChIKey of 1,2,3,4-tetraisocyanatobutane?
The InChIKey is MGZPILVOXGOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-3-9-1-7(11-5-15)8(12-6-16)2-10-4-14/h7-8H,1-2H2.
What are the key properties of 1,2,3,4-tetraisocyanatobutane?
1,2,3,4-tetraisocyanatobutane has a molecular weight of 222.16 g/mol, XLogP of -0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetraisocyanatobutane is sourced from PubChem (CID 19873495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).