2-methyl-2H-pyrrole-4-carboxylic acid

C6H7NO2 — CID 123510980

IUPAC2-methyl-2H-pyrrole-4-carboxylic acid
SMILESCC1C=C(C(=O)O)C=N1
InChIInChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-4H,1H3,(H,8,9)
InChIKeyDXYHNOJOMKDOQB-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.47
Rot. Bonds1

About 2-methyl-2H-pyrrole-4-carboxylic acid

2-methyl-2H-pyrrole-4-carboxylic acid (PubChem CID 123510980) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-methyl-2H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2H-pyrrole-4-carboxylic acid
PubChem CID123510980
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-methyl-2H-pyrrole-4-carboxylic acid
SMILESCC1C=C(C(=O)O)C=N1
InChIInChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-4H,1H3,(H,8,9)
InChIKeyDXYHNOJOMKDOQB-UHFFFAOYSA-N
XLogP0.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-methyl-2H-pyrrole-4-carboxylic acid (CID 123510980) is 2-methyl-2H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-2H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-methyl-2H-pyrrole-4-carboxylic acid is CC1C=C(C(=O)O)C=N1.
What is the InChIKey of 2-methyl-2H-pyrrole-4-carboxylic acid?
The InChIKey is DXYHNOJOMKDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-4H,1H3,(H,8,9).
What are the key properties of 2-methyl-2H-pyrrole-4-carboxylic acid?
2-methyl-2H-pyrrole-4-carboxylic acid has a molecular weight of 125.13 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 123510980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).