1-phenacylpyrrole-2-carboxylic acid

C13H11NO3 — CID 58406327

IUPAC1-phenacylpyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C13H11NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyVVKACLYKRIVKTO-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.07
Rot. Bonds4

About 1-phenacylpyrrole-2-carboxylic acid

1-phenacylpyrrole-2-carboxylic acid (PubChem CID 58406327) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-phenacylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-phenacylpyrrole-2-carboxylic acid
PubChem CID58406327
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name1-phenacylpyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C13H11NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyVVKACLYKRIVKTO-UHFFFAOYSA-N
XLogP2.07
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenacylpyrrole-2-carboxylic acid?
The IUPAC name of 1-phenacylpyrrole-2-carboxylic acid (CID 58406327) is 1-phenacylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-phenacylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-phenacylpyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)c1ccccc1.
What is the InChIKey of 1-phenacylpyrrole-2-carboxylic acid?
The InChIKey is VVKACLYKRIVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 1-phenacylpyrrole-2-carboxylic acid?
1-phenacylpyrrole-2-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).