3,4-dimethyl-3H-pyrrole-5-carboxylic acid

C7H9NO2 — CID 121359081

IUPAC3,4-dimethyl-3H-pyrrole-5-carboxylic acid
SMILESCC1=C(C(=O)O)N=CC1C
InChIInChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyPUYKDDJDISADIX-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.07
Rot. Bonds1

About 3,4-dimethyl-3H-pyrrole-5-carboxylic acid

3,4-dimethyl-3H-pyrrole-5-carboxylic acid (PubChem CID 121359081) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3,4-dimethyl-3H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-3H-pyrrole-5-carboxylic acid
PubChem CID121359081
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3,4-dimethyl-3H-pyrrole-5-carboxylic acid
SMILESCC1=C(C(=O)O)N=CC1C
InChIInChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyPUYKDDJDISADIX-UHFFFAOYSA-N
XLogP1.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-3H-pyrrole-5-carboxylic acid?
The IUPAC name of 3,4-dimethyl-3H-pyrrole-5-carboxylic acid (CID 121359081) is 3,4-dimethyl-3H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-3H-pyrrole-5-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-3H-pyrrole-5-carboxylic acid is CC1=C(C(=O)O)N=CC1C.
What is the InChIKey of 3,4-dimethyl-3H-pyrrole-5-carboxylic acid?
The InChIKey is PUYKDDJDISADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-3-8-6(5(4)2)7(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethyl-3H-pyrrole-5-carboxylic acid?
3,4-dimethyl-3H-pyrrole-5-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 121359081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).