5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid

C8H9NO3 — CID 158513136

IUPAC5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid
SMILESCC(=O)C1=NCC(C(=O)O)=C1C
InChIInChI=1S/C8H9NO3/c1-4-6(8(11)12)3-9-7(4)5(2)10/h3H2,1-2H3,(H,11,12)
InChIKeyHLHPWDKOCVCPAE-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.43
Rot. Bonds2

About 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid

5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid (PubChem CID 158513136) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid
PubChem CID158513136
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid
SMILESCC(=O)C1=NCC(C(=O)O)=C1C
InChIInChI=1S/C8H9NO3/c1-4-6(8(11)12)3-9-7(4)5(2)10/h3H2,1-2H3,(H,11,12)
InChIKeyHLHPWDKOCVCPAE-UHFFFAOYSA-N
XLogP0.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid (CID 158513136) is 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid is CC(=O)C1=NCC(C(=O)O)=C1C.
What is the InChIKey of 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid?
The InChIKey is HLHPWDKOCVCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4-6(8(11)12)3-9-7(4)5(2)10/h3H2,1-2H3,(H,11,12).
What are the key properties of 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid?
5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-methyl-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 158513136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).