2-(2-isocyanatoethoxy)propane

C6H11NO2 — CID 59188302

IUPAC2-(2-isocyanatoethoxy)propane
SMILESCC(C)OCCN=C=O
InChIInChI=1S/C6H11NO2/c1-6(2)9-4-3-7-5-8/h6H,3-4H2,1-2H3
InChIKeyCGFCVQPSTWJJQA-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.75
Rot. Bonds4

About 2-(2-isocyanatoethoxy)propane

2-(2-isocyanatoethoxy)propane (PubChem CID 59188302) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxy)propane.

Molecular Properties

Compound Name2-(2-isocyanatoethoxy)propane
PubChem CID59188302
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-(2-isocyanatoethoxy)propane
SMILESCC(C)OCCN=C=O
InChIInChI=1S/C6H11NO2/c1-6(2)9-4-3-7-5-8/h6H,3-4H2,1-2H3
InChIKeyCGFCVQPSTWJJQA-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-isocyanatoethoxy)propane?
The IUPAC name of 2-(2-isocyanatoethoxy)propane (CID 59188302) is 2-(2-isocyanatoethoxy)propane.
What is the SMILES notation for 2-(2-isocyanatoethoxy)propane?
The canonical SMILES for 2-(2-isocyanatoethoxy)propane is CC(C)OCCN=C=O.
What is the InChIKey of 2-(2-isocyanatoethoxy)propane?
The InChIKey is CGFCVQPSTWJJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2)9-4-3-7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 2-(2-isocyanatoethoxy)propane?
2-(2-isocyanatoethoxy)propane has a molecular weight of 129.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxy)propane is sourced from PubChem (CID 59188302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).