2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol

C16H21NO2 — CID 117402312

IUPAC2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C16H21NO2/c1-11-8-12(15(2,3)4)14(19)13(9-11)16(17-10-18)6-5-7-16/h8-9,19H,5-7H2,1-4H3
InChIKeyJKGAVPRSFSMANI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.71
Rot. Bonds2

About 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol

2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol (PubChem CID 117402312) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
PubChem CID117402312
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C16H21NO2/c1-11-8-12(15(2,3)4)14(19)13(9-11)16(17-10-18)6-5-7-16/h8-9,19H,5-7H2,1-4H3
InChIKeyJKGAVPRSFSMANI-UHFFFAOYSA-N
XLogP3.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.71
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

5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
2-(1-aminocyclohexyl)-6-tert-butyl-4-methylphenol
CID 117408744

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol (CID 117402312) is 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol?
The InChIKey is JKGAVPRSFSMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-8-12(15(2,3)4)14(19)13(9-11)16(17-10-18)6-5-7-16/h8-9,19H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol?
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol has a molecular weight of 259.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol is sourced from PubChem (CID 117402312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).