2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol

C15H19NO3 — CID 117407496

IUPAC2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
SMILESCOc1ccc(C(C)C)c(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C15H19NO3/c1-10(2)11-5-6-12(19-3)14(18)13(11)15(16-9-17)7-4-8-15/h5-6,10,18H,4,7-8H2,1-3H3
InChIKeyBQSXGWRDVINVDO-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.24
Rot. Bonds4

About 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol

2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol (PubChem CID 117407496) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
PubChem CID117407496
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
SMILESCOc1ccc(C(C)C)c(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C15H19NO3/c1-10(2)11-5-6-12(19-3)14(18)13(11)15(16-9-17)7-4-8-15/h5-6,10,18H,4,7-8H2,1-3H3
InChIKeyBQSXGWRDVINVDO-UHFFFAOYSA-N
XLogP3.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.24
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

2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
CID 117407445
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol (CID 117407496) is 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol is COc1ccc(C(C)C)c(C2(N=C=O)CCC2)c1O.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol?
The InChIKey is BQSXGWRDVINVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)11-5-6-12(19-3)14(18)13(11)15(16-9-17)7-4-8-15/h5-6,10,18H,4,7-8H2,1-3H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol?
2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol has a molecular weight of 261.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol is sourced from PubChem (CID 117407496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).