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

C14H13NO3 — CID 801678

IUPAC3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyNSUJXPAWDKAXDQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.60
Rot. Bonds3

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

3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 801678) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID801678
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyNSUJXPAWDKAXDQ-UHFFFAOYSA-N
XLogP2.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.60
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)benzoic acid?
The IUPAC name of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid (CID 801678) is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is NSUJXPAWDKAXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid?
3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.60, 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)benzoic acid is sourced from PubChem (CID 801678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).