2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol

C13H15NO3 — CID 117337958

IUPAC2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
SMILESCOc1ccc(C)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C13H15NO3/c1-9-4-5-10(17-2)11(12(9)16)13(14-8-15)6-3-7-13/h4-5,16H,3,6-7H2,1-2H3
InChIKeyILMPAHUAXKHZOI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.42
Rot. Bonds3

About 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol

2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol (PubChem CID 117337958) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
PubChem CID117337958
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
SMILESCOc1ccc(C)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C13H15NO3/c1-9-4-5-10(17-2)11(12(9)16)13(14-8-15)6-3-7-13/h4-5,16H,3,6-7H2,1-2H3
InChIKeyILMPAHUAXKHZOI-UHFFFAOYSA-N
XLogP2.42
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
CID 117407496
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol (CID 117337958) is 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol is COc1ccc(C)c(O)c1C1(N=C=O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol?
The InChIKey is ILMPAHUAXKHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-4-5-10(17-2)11(12(9)16)13(14-8-15)6-3-7-13/h4-5,16H,3,6-7H2,1-2H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol?
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol has a molecular weight of 233.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol is sourced from PubChem (CID 117337958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).