1,2-diisocyanatocyclopropane

C5H4N2O2 — CID 13108220

IUPAC1,2-diisocyanatocyclopropane
SMILESO=C=NC1CC1N=C=O
InChIInChI=1S/C5H4N2O2/c8-2-6-4-1-5(4)7-3-9/h4-5H,1H2
InChIKeyNKJRSSNXOPROAG-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.20
Rot. Bonds2

About 1,2-diisocyanatocyclopropane

1,2-diisocyanatocyclopropane (PubChem CID 13108220) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1,2-diisocyanatocyclopropane.

Molecular Properties

Compound Name1,2-diisocyanatocyclopropane
PubChem CID13108220
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name1,2-diisocyanatocyclopropane
SMILESO=C=NC1CC1N=C=O
InChIInChI=1S/C5H4N2O2/c8-2-6-4-1-5(4)7-3-9/h4-5H,1H2
InChIKeyNKJRSSNXOPROAG-UHFFFAOYSA-N
XLogP-0.20
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 ≤ 5-0.20
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-diisocyanatocyclopropane?
The IUPAC name of 1,2-diisocyanatocyclopropane (CID 13108220) is 1,2-diisocyanatocyclopropane.
What is the SMILES notation for 1,2-diisocyanatocyclopropane?
The canonical SMILES for 1,2-diisocyanatocyclopropane is O=C=NC1CC1N=C=O.
What is the InChIKey of 1,2-diisocyanatocyclopropane?
The InChIKey is NKJRSSNXOPROAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-2-6-4-1-5(4)7-3-9/h4-5H,1H2.
What are the key properties of 1,2-diisocyanatocyclopropane?
1,2-diisocyanatocyclopropane has a molecular weight of 124.10 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatocyclopropane is sourced from PubChem (CID 13108220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).