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

C7H7NO3 — CID 2765981

IUPAC4-acetyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)
InChIKeyVVIPTQFODJDSQU-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.92
Rot. Bonds2

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

4-acetyl-1H-pyrrole-2-carboxylic acid (PubChem CID 2765981) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-acetyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1H-pyrrole-2-carboxylic acid
PubChem CID2765981
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name4-acetyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)
InChIKeyVVIPTQFODJDSQU-UHFFFAOYSA-N
XLogP0.92
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1H-pyrrole-2-carboxylic acid (CID 2765981) is 4-acetyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1H-pyrrole-2-carboxylic acid is CC(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-acetyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VVIPTQFODJDSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11).
What are the key properties of 4-acetyl-1H-pyrrole-2-carboxylic acid?
4-acetyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 2765981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).