1,3-diisocyanatobutane

C6H8N2O2 — CID 22019922

IUPAC1,3-diisocyanatobutane
SMILESCC(CCN=C=O)N=C=O
InChIInChI=1S/C6H8N2O2/c1-6(8-5-10)2-3-7-4-9/h6H,2-3H2,1H3
InChIKeyUFXYYTWJETZVHG-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.44
Rot. Bonds4

About 1,3-diisocyanatobutane

1,3-diisocyanatobutane (PubChem CID 22019922) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1,3-diisocyanatobutane.

Molecular Properties

Compound Name1,3-diisocyanatobutane
PubChem CID22019922
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1,3-diisocyanatobutane
SMILESCC(CCN=C=O)N=C=O
InChIInChI=1S/C6H8N2O2/c1-6(8-5-10)2-3-7-4-9/h6H,2-3H2,1H3
InChIKeyUFXYYTWJETZVHG-UHFFFAOYSA-N
XLogP0.44
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-diisocyanatobutane?
The IUPAC name of 1,3-diisocyanatobutane (CID 22019922) is 1,3-diisocyanatobutane.
What is the SMILES notation for 1,3-diisocyanatobutane?
The canonical SMILES for 1,3-diisocyanatobutane is CC(CCN=C=O)N=C=O.
What is the InChIKey of 1,3-diisocyanatobutane?
The InChIKey is UFXYYTWJETZVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-6(8-5-10)2-3-7-4-9/h6H,2-3H2,1H3.
What are the key properties of 1,3-diisocyanatobutane?
1,3-diisocyanatobutane has a molecular weight of 140.14 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatobutane is sourced from PubChem (CID 22019922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).