3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane

C15H17NO2 — CID 117360091

IUPAC3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
SMILESO=C=NC1(c2cccc(C3COC3)c2)CCCC1
InChIInChI=1S/C15H17NO2/c17-11-16-15(6-1-2-7-15)14-5-3-4-12(8-14)13-9-18-10-13/h3-5,8,13H,1-2,6-7,9-10H2
InChIKeyOTVVEKRQAWJJKM-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.91
Rot. Bonds3

About 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane

3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane (PubChem CID 117360091) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane.

Molecular Properties

Compound Name3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
PubChem CID117360091
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
SMILESO=C=NC1(c2cccc(C3COC3)c2)CCCC1
InChIInChI=1S/C15H17NO2/c17-11-16-15(6-1-2-7-15)14-5-3-4-12(8-14)13-9-18-10-13/h3-5,8,13H,1-2,6-7,9-10H2
InChIKeyOTVVEKRQAWJJKM-UHFFFAOYSA-N
XLogP2.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.91
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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Related Compounds

[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-[3-(oxetan-3-yl)phenyl]cyclopropan-1-amine
CID 84771178
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
4-(3-chlorophenyl)-4-isocyanatooxane
CID 82083957
[1-[3-(oxetan-3-yl)phenyl]cyclobutyl]methanamine
CID 117309887
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane?
The IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane (CID 117360091) is 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane.
What is the SMILES notation for 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane?
The canonical SMILES for 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane is O=C=NC1(c2cccc(C3COC3)c2)CCCC1.
What is the InChIKey of 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane?
The InChIKey is OTVVEKRQAWJJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-11-16-15(6-1-2-7-15)14-5-3-4-12(8-14)13-9-18-10-13/h3-5,8,13H,1-2,6-7,9-10H2.
What are the key properties of 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane?
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane has a molecular weight of 243.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane is sourced from PubChem (CID 117360091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).