1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid

C8H11NO3 — CID 5459668

IUPAC1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)N1CC=CC1(C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-8(9,2)7(11)12/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyWMDNURRZHPPDSK-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds1

About 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid

1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid (PubChem CID 5459668) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid
PubChem CID5459668
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)N1CC=CC1(C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-8(9,2)7(11)12/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyWMDNURRZHPPDSK-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid (CID 5459668) is 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid is CC(=O)N1CC=CC1(C)C(=O)O.
What is the InChIKey of 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is WMDNURRZHPPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)9-5-3-4-8(9,2)7(11)12/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid?
1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-methyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 5459668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).