3-methyl-1H-pyrrole-2-carboxylic acid

C6H7NO2 — CID 7140352

IUPAC3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc[nH]c1C(=O)O
InChIInChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKeyYIVHOQIKHMTVRG-UHFFFAOYSA-N
MW125.13 g/mol
LogP1.02
Rot. Bonds1

About 3-methyl-1H-pyrrole-2-carboxylic acid

3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 7140352) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID7140352
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc[nH]c1C(=O)O
InChIInChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKeyYIVHOQIKHMTVRG-UHFFFAOYSA-N
XLogP1.02
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-1H-pyrrole-2-carboxylic acid (CID 7140352) is 3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc[nH]c1C(=O)O.
What is the InChIKey of 3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YIVHOQIKHMTVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9).
What are the key properties of 3-methyl-1H-pyrrole-2-carboxylic acid?
3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 125.13 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 7140352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).