4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol

C14H17NO2 — CID 102002847

IUPAC4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol
SMILESCC(C)(C)c1cc(-n2cccc2)c(O)cc1O
InChIInChI=1S/C14H17NO2/c1-14(2,3)10-8-11(13(17)9-12(10)16)15-6-4-5-7-15/h4-9,16-17H,1-3H3
InChIKeyOWADOQGOUOCPMT-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.19
Rot. Bonds1

About 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol

4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol (PubChem CID 102002847) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol
PubChem CID102002847
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol
SMILESCC(C)(C)c1cc(-n2cccc2)c(O)cc1O
InChIInChI=1S/C14H17NO2/c1-14(2,3)10-8-11(13(17)9-12(10)16)15-6-4-5-7-15/h4-9,16-17H,1-3H3
InChIKeyOWADOQGOUOCPMT-UHFFFAOYSA-N
XLogP3.19
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-pyrrol-1-ylphenyl)propan-2-ol
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2,4-ditert-butyl-5-methylphenol;titanium
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4-tert-butylfuran-3-ol
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4-tert-butyl-5-hydroxy-2-methylbenzonitrile
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2,7-ditert-butyl-9-ethylcarbazole-3,6-diol
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2,5-ditert-butyl-4-phenylphenol
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benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol
CID 174980264
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol?
The IUPAC name of 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol (CID 102002847) is 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol.
What is the SMILES notation for 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol?
The canonical SMILES for 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol is CC(C)(C)c1cc(-n2cccc2)c(O)cc1O.
What is the InChIKey of 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol?
The InChIKey is OWADOQGOUOCPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)10-8-11(13(17)9-12(10)16)15-6-4-5-7-15/h4-9,16-17H,1-3H3.
What are the key properties of 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol?
4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol has a molecular weight of 231.30 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-pyrrol-1-ylbenzene-1,3-diol is sourced from PubChem (CID 102002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).