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

C14H15NO2 — CID 738398

IUPACmethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H15NO2/c1-10-4-5-11(2)15(10)13-8-6-12(7-9-13)14(16)17-3/h4-9H,1-3H3
InChIKeyFFRKCMKOLMHBCM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.88
Rot. Bonds2

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

methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 738398) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID738398
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H15NO2/c1-10-4-5-11(2)15(10)13-8-6-12(7-9-13)14(16)17-3/h4-9H,1-3H3
InChIKeyFFRKCMKOLMHBCM-UHFFFAOYSA-N
XLogP2.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)benzoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 738398) is methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is COC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is FFRKCMKOLMHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-4-5-11(2)15(10)13-8-6-12(7-9-13)14(16)17-3/h4-9H,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 229.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).