1,3-diisocyanatopropane

C5H6N2O2 — CID 11948527

IUPAC1,3-diisocyanatopropane
SMILESO=C=NCCCN=C=O
InChIInChI=1S/C5H6N2O2/c8-4-6-2-1-3-7-5-9/h1-3H2
InChIKeyIKYNWXNXXHWHLL-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.05
Rot. Bonds4

About 1,3-diisocyanatopropane

1,3-diisocyanatopropane (PubChem CID 11948527) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1,3-diisocyanatopropane.

Molecular Properties

Compound Name1,3-diisocyanatopropane
PubChem CID11948527
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1,3-diisocyanatopropane
SMILESO=C=NCCCN=C=O
InChIInChI=1S/C5H6N2O2/c8-4-6-2-1-3-7-5-9/h1-3H2
InChIKeyIKYNWXNXXHWHLL-UHFFFAOYSA-N
XLogP0.05
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-diisocyanatopropane?
The IUPAC name of 1,3-diisocyanatopropane (CID 11948527) is 1,3-diisocyanatopropane.
What is the SMILES notation for 1,3-diisocyanatopropane?
The canonical SMILES for 1,3-diisocyanatopropane is O=C=NCCCN=C=O.
What is the InChIKey of 1,3-diisocyanatopropane?
The InChIKey is IKYNWXNXXHWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-4-6-2-1-3-7-5-9/h1-3H2.
What are the key properties of 1,3-diisocyanatopropane?
1,3-diisocyanatopropane has a molecular weight of 126.11 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatopropane is sourced from PubChem (CID 11948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).