3-(1-methylpyrrol-2-yl)benzoic acid

C12H11NO2 — CID 70868807

IUPAC3-(1-methylpyrrol-2-yl)benzoic acid
SMILESCn1cccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyUIRGFNLTEWMULM-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.39
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)benzoic acid

3-(1-methylpyrrol-2-yl)benzoic acid (PubChem CID 70868807) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)benzoic acid
PubChem CID70868807
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-(1-methylpyrrol-2-yl)benzoic acid
SMILESCn1cccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyUIRGFNLTEWMULM-UHFFFAOYSA-N
XLogP2.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)benzoic acid?
The IUPAC name of 3-(1-methylpyrrol-2-yl)benzoic acid (CID 70868807) is 3-(1-methylpyrrol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)benzoic acid?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)benzoic acid is Cn1cccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)benzoic acid?
The InChIKey is UIRGFNLTEWMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15).
What are the key properties of 3-(1-methylpyrrol-2-yl)benzoic acid?
3-(1-methylpyrrol-2-yl)benzoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)benzoic acid is sourced from PubChem (CID 70868807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).