4,5-dimethyl-1H-pyrrole-2-carboxylic acid

C7H9NO2 — CID 20551426

IUPAC4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C
InChIInChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10)
InChIKeyIIFXXJKOBINVPH-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.33
Rot. Bonds1

About 4,5-dimethyl-1H-pyrrole-2-carboxylic acid

4,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 20551426) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID20551426
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C
InChIInChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10)
InChIKeyIIFXXJKOBINVPH-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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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 2825669
Pyrrole-2,3,5-tricarboxylic acid
CID 150868
1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
CID 96598
Pyrrolostatin
CID 5353914
6-Methyl-1H-indole-2-carboxylic acid
CID 3163396

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 20551426) is 4,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1C.
What is the InChIKey of 4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IIFXXJKOBINVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10).
What are the key properties of 4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4,5-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 4,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 20551426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).