1-isocyanato-3-(3-isocyanatopropoxy)propane

C8H12N2O3 — CID 21225484

IUPAC1-isocyanato-3-(3-isocyanatopropoxy)propane
SMILESO=C=NCCCOCCCN=C=O
InChIInChI=1S/C8H12N2O3/c11-7-9-3-1-5-13-6-2-4-10-8-12/h1-6H2
InChIKeyKXCSSLSUIHCPQH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.45
Rot. Bonds8

About 1-isocyanato-3-(3-isocyanatopropoxy)propane

1-isocyanato-3-(3-isocyanatopropoxy)propane (PubChem CID 21225484) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-isocyanato-3-(3-isocyanatopropoxy)propane.

Molecular Properties

Compound Name1-isocyanato-3-(3-isocyanatopropoxy)propane
PubChem CID21225484
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-isocyanato-3-(3-isocyanatopropoxy)propane
SMILESO=C=NCCCOCCCN=C=O
InChIInChI=1S/C8H12N2O3/c11-7-9-3-1-5-13-6-2-4-10-8-12/h1-6H2
InChIKeyKXCSSLSUIHCPQH-UHFFFAOYSA-N
XLogP0.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-isocyanato-3-(3-isocyanatopropoxy)propane?
The IUPAC name of 1-isocyanato-3-(3-isocyanatopropoxy)propane (CID 21225484) is 1-isocyanato-3-(3-isocyanatopropoxy)propane.
What is the SMILES notation for 1-isocyanato-3-(3-isocyanatopropoxy)propane?
The canonical SMILES for 1-isocyanato-3-(3-isocyanatopropoxy)propane is O=C=NCCCOCCCN=C=O.
What is the InChIKey of 1-isocyanato-3-(3-isocyanatopropoxy)propane?
The InChIKey is KXCSSLSUIHCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-7-9-3-1-5-13-6-2-4-10-8-12/h1-6H2.
What are the key properties of 1-isocyanato-3-(3-isocyanatopropoxy)propane?
1-isocyanato-3-(3-isocyanatopropoxy)propane has a molecular weight of 184.19 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(3-isocyanatopropoxy)propane is sourced from PubChem (CID 21225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).