methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate

C14H15NO3 — CID 1491288

IUPACmethyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2C)cc1O
InChIInChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)11-6-7-12(13(16)8-11)14(17)18-3/h4-8,16H,1-3H3
InChIKeyREGPOQDITWHACV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.59
Rot. Bonds2

About methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate

methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate (PubChem CID 1491288) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate
PubChem CID1491288
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2C)cc1O
InChIInChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)11-6-7-12(13(16)8-11)14(17)18-3/h4-8,16H,1-3H3
InChIKeyREGPOQDITWHACV-UHFFFAOYSA-N
XLogP2.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate (CID 1491288) is methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate is COC(=O)c1ccc(-n2c(C)ccc2C)cc1O.
What is the InChIKey of methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate?
The InChIKey is REGPOQDITWHACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)11-6-7-12(13(16)8-11)14(17)18-3/h4-8,16H,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate?
methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate has a molecular weight of 245.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoate is sourced from PubChem (CID 1491288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).