1-isocyanato-2-methoxypropane

C5H9NO2 — CID 84762063

IUPAC1-isocyanato-2-methoxypropane
SMILESCOC(C)CN=C=O
InChIInChI=1S/C5H9NO2/c1-5(8-2)3-6-4-7/h5H,3H2,1-2H3
InChIKeyRLMCVTOJXPUQSO-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.36
Rot. Bonds3

About 1-isocyanato-2-methoxypropane

1-isocyanato-2-methoxypropane (PubChem CID 84762063) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 1-isocyanato-2-methoxypropane.

Molecular Properties

Compound Name1-isocyanato-2-methoxypropane
PubChem CID84762063
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name1-isocyanato-2-methoxypropane
SMILESCOC(C)CN=C=O
InChIInChI=1S/C5H9NO2/c1-5(8-2)3-6-4-7/h5H,3H2,1-2H3
InChIKeyRLMCVTOJXPUQSO-UHFFFAOYSA-N
XLogP0.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanato-2-methoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxypropane?
The IUPAC name of 1-isocyanato-2-methoxypropane (CID 84762063) is 1-isocyanato-2-methoxypropane.
What is the SMILES notation for 1-isocyanato-2-methoxypropane?
The canonical SMILES for 1-isocyanato-2-methoxypropane is COC(C)CN=C=O.
What is the InChIKey of 1-isocyanato-2-methoxypropane?
The InChIKey is RLMCVTOJXPUQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-5(8-2)3-6-4-7/h5H,3H2,1-2H3.
What are the key properties of 1-isocyanato-2-methoxypropane?
1-isocyanato-2-methoxypropane has a molecular weight of 115.13 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxypropane is sourced from PubChem (CID 84762063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).