1,1-diisocyanatopropa-1,2-diene

C5H2N2O2 — CID 87795883

IUPAC1,1-diisocyanatopropa-1,2-diene
SMILESC=C=C(N=C=O)N=C=O
InChIInChI=1S/C5H2N2O2/c1-2-5(6-3-8)7-4-9/h1H2
InChIKeyWDGIHPYEPVQXAE-UHFFFAOYSA-N
MW122.08 g/mol
LogP0.28
Rot. Bonds2

About 1,1-diisocyanatopropa-1,2-diene

1,1-diisocyanatopropa-1,2-diene (PubChem CID 87795883) has the molecular formula C5H2N2O2 and a molecular weight of 122.08 g/mol. Its IUPAC name is 1,1-diisocyanatopropa-1,2-diene.

Molecular Properties

Compound Name1,1-diisocyanatopropa-1,2-diene
PubChem CID87795883
Molecular FormulaC5H2N2O2
Molecular Weight122.08 g/mol
Exact Mass122.01
IUPAC Name1,1-diisocyanatopropa-1,2-diene
SMILESC=C=C(N=C=O)N=C=O
InChIInChI=1S/C5H2N2O2/c1-2-5(6-3-8)7-4-9/h1H2
InChIKeyWDGIHPYEPVQXAE-UHFFFAOYSA-N
XLogP0.28
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 50.28
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 1,1-diisocyanatopropa-1,2-diene?
The IUPAC name of 1,1-diisocyanatopropa-1,2-diene (CID 87795883) is 1,1-diisocyanatopropa-1,2-diene.
What is the SMILES notation for 1,1-diisocyanatopropa-1,2-diene?
The canonical SMILES for 1,1-diisocyanatopropa-1,2-diene is C=C=C(N=C=O)N=C=O.
What is the InChIKey of 1,1-diisocyanatopropa-1,2-diene?
The InChIKey is WDGIHPYEPVQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2/c1-2-5(6-3-8)7-4-9/h1H2.
What are the key properties of 1,1-diisocyanatopropa-1,2-diene?
1,1-diisocyanatopropa-1,2-diene has a molecular weight of 122.08 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanatopropa-1,2-diene is sourced from PubChem (CID 87795883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).