2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid

C15H15NO2 — CID 135008433

IUPAC2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid
SMILESC=CCn1cc(CC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C15H15NO2/c1-2-8-16-11-12(10-15(17)18)9-14(16)13-6-4-3-5-7-13/h2-7,9,11H,1,8,10H2,(H,17,18)
InChIKeyVGDNNNVQLOQELH-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.97
Rot. Bonds5

About 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid

2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid (PubChem CID 135008433) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid
PubChem CID135008433
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid
SMILESC=CCn1cc(CC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C15H15NO2/c1-2-8-16-11-12(10-15(17)18)9-14(16)13-6-4-3-5-7-13/h2-7,9,11H,1,8,10H2,(H,17,18)
InChIKeyVGDNNNVQLOQELH-UHFFFAOYSA-N
XLogP2.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.97
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 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid?
The IUPAC name of 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid (CID 135008433) is 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid is C=CCn1cc(CC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid?
The InChIKey is VGDNNNVQLOQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-8-16-11-12(10-15(17)18)9-14(16)13-6-4-3-5-7-13/h2-7,9,11H,1,8,10H2,(H,17,18).
What are the key properties of 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid?
2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid has a molecular weight of 241.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1-prop-2-enylpyrrol-3-yl)acetic acid is sourced from PubChem (CID 135008433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).