1,3-dimethylpyrrole-2-carboxylic acid

C7H9NO2 — CID 23361789

IUPAC1,3-dimethylpyrrole-2-carboxylic acid
SMILESCc1ccn(C)c1C(=O)O
InChIInChI=1S/C7H9NO2/c1-5-3-4-8(2)6(5)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeySIZRIGSBZPWTOL-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.03
Rot. Bonds1

About 1,3-dimethylpyrrole-2-carboxylic acid

1,3-dimethylpyrrole-2-carboxylic acid (PubChem CID 23361789) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1,3-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethylpyrrole-2-carboxylic acid
PubChem CID23361789
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1,3-dimethylpyrrole-2-carboxylic acid
SMILESCc1ccn(C)c1C(=O)O
InChIInChI=1S/C7H9NO2/c1-5-3-4-8(2)6(5)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeySIZRIGSBZPWTOL-UHFFFAOYSA-N
XLogP1.03
TPSA42.23 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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 1,3-dimethylpyrrole-2-carboxylic acid (CID 23361789) is 1,3-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1,3-dimethylpyrrole-2-carboxylic acid is Cc1ccn(C)c1C(=O)O.
What is the InChIKey of 1,3-dimethylpyrrole-2-carboxylic acid?
The InChIKey is SIZRIGSBZPWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5-3-4-8(2)6(5)7(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 1,3-dimethylpyrrole-2-carboxylic acid?
1,3-dimethylpyrrole-2-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 23361789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).