1,3-diisocyanatobut-2-ene

C6H6N2O2 — CID 57309975

IUPAC1,3-diisocyanatobut-2-ene
SMILESCC(=CCN=C=O)N=C=O
InChIInChI=1S/C6H6N2O2/c1-6(8-5-10)2-3-7-4-9/h2H,3H2,1H3
InChIKeyHTCJSLVBLBIOAF-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.56
Rot. Bonds3

About 1,3-diisocyanatobut-2-ene

1,3-diisocyanatobut-2-ene (PubChem CID 57309975) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1,3-diisocyanatobut-2-ene.

Molecular Properties

Compound Name1,3-diisocyanatobut-2-ene
PubChem CID57309975
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1,3-diisocyanatobut-2-ene
SMILESCC(=CCN=C=O)N=C=O
InChIInChI=1S/C6H6N2O2/c1-6(8-5-10)2-3-7-4-9/h2H,3H2,1H3
InChIKeyHTCJSLVBLBIOAF-UHFFFAOYSA-N
XLogP0.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.56
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-diisocyanatobut-2-ene?
The IUPAC name of 1,3-diisocyanatobut-2-ene (CID 57309975) is 1,3-diisocyanatobut-2-ene.
What is the SMILES notation for 1,3-diisocyanatobut-2-ene?
The canonical SMILES for 1,3-diisocyanatobut-2-ene is CC(=CCN=C=O)N=C=O.
What is the InChIKey of 1,3-diisocyanatobut-2-ene?
The InChIKey is HTCJSLVBLBIOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-6(8-5-10)2-3-7-4-9/h2H,3H2,1H3.
What are the key properties of 1,3-diisocyanatobut-2-ene?
1,3-diisocyanatobut-2-ene has a molecular weight of 138.13 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatobut-2-ene is sourced from PubChem (CID 57309975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).