2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol

C13H15NO2 — CID 117309379

IUPAC2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
SMILESCc1cc(O)c(C2(N=C=O)CCC2)cc1C
InChIInChI=1S/C13H15NO2/c1-9-6-11(12(16)7-10(9)2)13(14-8-15)4-3-5-13/h6-7,16H,3-5H2,1-2H3
InChIKeyPWCHVKGUXJULID-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.72
Rot. Bonds2

About 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol

2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol (PubChem CID 117309379) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
PubChem CID117309379
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
SMILESCc1cc(O)c(C2(N=C=O)CCC2)cc1C
InChIInChI=1S/C13H15NO2/c1-9-6-11(12(16)7-10(9)2)13(14-8-15)4-3-5-13/h6-7,16H,3-5H2,1-2H3
InChIKeyPWCHVKGUXJULID-UHFFFAOYSA-N
XLogP2.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-methylbenzene-1,4-diol
CID 117311981
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol (CID 117309379) is 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol is Cc1cc(O)c(C2(N=C=O)CCC2)cc1C.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol?
The InChIKey is PWCHVKGUXJULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-6-11(12(16)7-10(9)2)13(14-8-15)4-3-5-13/h6-7,16H,3-5H2,1-2H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol?
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol has a molecular weight of 217.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol is sourced from PubChem (CID 117309379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).