2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol

C15H18N2O3 — CID 117438432

IUPAC2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
SMILESO=C=NC1(c2cc(N3CCOCC3)ccc2O)CCC1
InChIInChI=1S/C15H18N2O3/c18-11-16-15(4-1-5-15)13-10-12(2-3-14(13)19)17-6-8-20-9-7-17/h2-3,10,19H,1,4-9H2
InChIKeyKDKRRSPOKYOMBJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds3

About 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol

2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol (PubChem CID 117438432) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
PubChem CID117438432
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
SMILESO=C=NC1(c2cc(N3CCOCC3)ccc2O)CCC1
InChIInChI=1S/C15H18N2O3/c18-11-16-15(4-1-5-15)13-10-12(2-3-14(13)19)17-6-8-20-9-7-17/h2-3,10,19H,1,4-9H2
InChIKeyKDKRRSPOKYOMBJ-UHFFFAOYSA-N
XLogP1.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
CID 117462035
2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117485716
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol (CID 117438432) is 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol is O=C=NC1(c2cc(N3CCOCC3)ccc2O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol?
The InChIKey is KDKRRSPOKYOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-11-16-15(4-1-5-15)13-10-12(2-3-14(13)19)17-6-8-20-9-7-17/h2-3,10,19H,1,4-9H2.
What are the key properties of 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol?
2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol has a molecular weight of 274.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol is sourced from PubChem (CID 117438432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).