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

C8H9NO3 — CID 82413947

IUPAC4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C8H9NO3/c1-4-6(5(2)10)3-9-7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKeyLJNQNYZGQIZQBD-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.22
Rot. Bonds2

About 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid

4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 82413947) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID82413947
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C8H9NO3/c1-4-6(5(2)10)3-9-7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKeyLJNQNYZGQIZQBD-UHFFFAOYSA-N
XLogP1.22
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 82413947) is 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid is CC(=O)c1c[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is LJNQNYZGQIZQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4-6(5(2)10)3-9-7(4)8(11)12/h3,9H,1-2H3,(H,11,12).
What are the key properties of 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid?
4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 82413947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).