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

C15H15NO3 — CID 801500

IUPAC3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C
InChIInChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyLQCHZVZBSQAVDA-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.91
Rot. Bonds3

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

3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid (PubChem CID 801500) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
PubChem CID801500
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C
InChIInChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyLQCHZVZBSQAVDA-UHFFFAOYSA-N
XLogP2.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid (CID 801500) is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C.
What is the InChIKey of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
The InChIKey is LQCHZVZBSQAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid?
3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 801500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).