4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol

C14H17NO — CID 171384576

IUPAC4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1-n1c(C)ccc1C
InChIInChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3
InChIKeySSHNSPRQVLTOCV-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.42
Rot. Bonds1

About 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol

4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol (PubChem CID 171384576) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol
PubChem CID171384576
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1-n1c(C)ccc1C
InChIInChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3
InChIKeySSHNSPRQVLTOCV-UHFFFAOYSA-N
XLogP3.42
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol (CID 171384576) is 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol is Cc1cc(O)cc(C)c1-n1c(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol?
The InChIKey is SSHNSPRQVLTOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol?
4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol has a molecular weight of 215.30 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-3,5-dimethylphenol is sourced from PubChem (CID 171384576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).