3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid

C14H15NO2 — CID 776834

IUPAC3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)ccc1C
InChIInChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyKUCNTTWMSZKVRI-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.10
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid

3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid (PubChem CID 776834) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
PubChem CID776834
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)ccc1C
InChIInChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyKUCNTTWMSZKVRI-UHFFFAOYSA-N
XLogP3.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.10
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 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid (CID 776834) is 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The InChIKey is KUCNTTWMSZKVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 776834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).