3,4-dimethyl-1H-pyrrole-2-carboxylic acid

C7H9NO2 — CID 587210

IUPAC3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyIEOJTKFLLYADNV-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.33
Rot. Bonds1

About 3,4-dimethyl-1H-pyrrole-2-carboxylic acid

3,4-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 587210) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3,4-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID587210
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyIEOJTKFLLYADNV-UHFFFAOYSA-N
XLogP1.33
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid (CID 587210) is 3,4-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1c[nH]c(C(=O)O)c1C.
What is the InChIKey of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IEOJTKFLLYADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3,8H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
3,4-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 587210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).