1,2-diisocyanatoprop-1-ene

C5H4N2O2 — CID 57170276

IUPAC1,2-diisocyanatoprop-1-ene
SMILESCC(=CN=C=O)N=C=O
InChIInChI=1S/C5H4N2O2/c1-5(7-4-9)2-6-3-8/h2H,1H3
InChIKeyIWASJCALJMDFHS-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.52
Rot. Bonds2

About 1,2-diisocyanatoprop-1-ene

1,2-diisocyanatoprop-1-ene (PubChem CID 57170276) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1,2-diisocyanatoprop-1-ene.

Molecular Properties

Compound Name1,2-diisocyanatoprop-1-ene
PubChem CID57170276
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name1,2-diisocyanatoprop-1-ene
SMILESCC(=CN=C=O)N=C=O
InChIInChI=1S/C5H4N2O2/c1-5(7-4-9)2-6-3-8/h2H,1H3
InChIKeyIWASJCALJMDFHS-UHFFFAOYSA-N
XLogP0.52
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.52
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 1,2-diisocyanatoprop-1-ene?
The IUPAC name of 1,2-diisocyanatoprop-1-ene (CID 57170276) is 1,2-diisocyanatoprop-1-ene.
What is the SMILES notation for 1,2-diisocyanatoprop-1-ene?
The canonical SMILES for 1,2-diisocyanatoprop-1-ene is CC(=CN=C=O)N=C=O.
What is the InChIKey of 1,2-diisocyanatoprop-1-ene?
The InChIKey is IWASJCALJMDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-5(7-4-9)2-6-3-8/h2H,1H3.
What are the key properties of 1,2-diisocyanatoprop-1-ene?
1,2-diisocyanatoprop-1-ene has a molecular weight of 124.10 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatoprop-1-ene is sourced from PubChem (CID 57170276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).