2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol

C17H23NO2 — CID 117436304

IUPAC2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H23NO2/c1-12-9-14(16(2,3)4)15(20)10-13(12)17(18-11-19)7-5-6-8-17/h9-10,20H,5-8H2,1-4H3
InChIKeyULXNGFOBNPLHRA-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.10
Rot. Bonds2

About 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol

2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol (PubChem CID 117436304) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
PubChem CID117436304
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H23NO2/c1-12-9-14(16(2,3)4)15(20)10-13(12)17(18-11-19)7-5-6-8-17/h9-10,20H,5-8H2,1-4H3
InChIKeyULXNGFOBNPLHRA-UHFFFAOYSA-N
XLogP4.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117410599
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
CID 117407885

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol (CID 117436304) is 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol is Cc1cc(C(C)(C)C)c(O)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol?
The InChIKey is ULXNGFOBNPLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-9-14(16(2,3)4)15(20)10-13(12)17(18-11-19)7-5-6-8-17/h9-10,20H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol?
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol has a molecular weight of 273.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol is sourced from PubChem (CID 117436304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).