1-(isocyanatomethyl)-1-methoxycyclobutane

C7H11NO2 — CID 105428230

IUPAC1-(isocyanatomethyl)-1-methoxycyclobutane
SMILESCOC1(CN=C=O)CCC1
InChIInChI=1S/C7H11NO2/c1-10-7(3-2-4-7)5-8-6-9/h2-5H2,1H3
InChIKeyWZMHBQWYYKYEFE-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.89
Rot. Bonds3

About 1-(isocyanatomethyl)-1-methoxycyclobutane

1-(isocyanatomethyl)-1-methoxycyclobutane (PubChem CID 105428230) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-1-methoxycyclobutane.

Molecular Properties

Compound Name1-(isocyanatomethyl)-1-methoxycyclobutane
PubChem CID105428230
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-(isocyanatomethyl)-1-methoxycyclobutane
SMILESCOC1(CN=C=O)CCC1
InChIInChI=1S/C7H11NO2/c1-10-7(3-2-4-7)5-8-6-9/h2-5H2,1H3
InChIKeyWZMHBQWYYKYEFE-UHFFFAOYSA-N
XLogP0.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-1-methoxycyclobutane?
The IUPAC name of 1-(isocyanatomethyl)-1-methoxycyclobutane (CID 105428230) is 1-(isocyanatomethyl)-1-methoxycyclobutane.
What is the SMILES notation for 1-(isocyanatomethyl)-1-methoxycyclobutane?
The canonical SMILES for 1-(isocyanatomethyl)-1-methoxycyclobutane is COC1(CN=C=O)CCC1.
What is the InChIKey of 1-(isocyanatomethyl)-1-methoxycyclobutane?
The InChIKey is WZMHBQWYYKYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-10-7(3-2-4-7)5-8-6-9/h2-5H2,1H3.
What are the key properties of 1-(isocyanatomethyl)-1-methoxycyclobutane?
1-(isocyanatomethyl)-1-methoxycyclobutane has a molecular weight of 141.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-1-methoxycyclobutane is sourced from PubChem (CID 105428230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).