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

C6H7NO2 — CID 58158813

IUPAC5-methyl-2H-pyrrole-4-carboxylic acid
SMILESCC1=NCC=C1C(=O)O
InChIInChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2H,3H2,1H3,(H,8,9)
InChIKeyICVRQPVWCCBJOD-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.47
Rot. Bonds1

About 5-methyl-2H-pyrrole-4-carboxylic acid

5-methyl-2H-pyrrole-4-carboxylic acid (PubChem CID 58158813) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 5-methyl-2H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2H-pyrrole-4-carboxylic acid
PubChem CID58158813
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name5-methyl-2H-pyrrole-4-carboxylic acid
SMILESCC1=NCC=C1C(=O)O
InChIInChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2H,3H2,1H3,(H,8,9)
InChIKeyICVRQPVWCCBJOD-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 5-methyl-2H-pyrrole-4-carboxylic acid?
The IUPAC name of 5-methyl-2H-pyrrole-4-carboxylic acid (CID 58158813) is 5-methyl-2H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2H-pyrrole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2H-pyrrole-4-carboxylic acid is CC1=NCC=C1C(=O)O.
What is the InChIKey of 5-methyl-2H-pyrrole-4-carboxylic acid?
The InChIKey is ICVRQPVWCCBJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2H,3H2,1H3,(H,8,9).
What are the key properties of 5-methyl-2H-pyrrole-4-carboxylic acid?
5-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 5-methyl-2H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 58158813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).