1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid

C14H11NO2 — CID 79104144

IUPAC1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC#Cc2ccccc2)c1
InChIInChI=1S/C14H11NO2/c16-14(17)13-8-10-15(11-13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9H2,(H,16,17)
InChIKeyPZRBUPDXDOHSOO-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid

1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid (PubChem CID 79104144) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid
PubChem CID79104144
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC#Cc2ccccc2)c1
InChIInChI=1S/C14H11NO2/c16-14(17)13-8-10-15(11-13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9H2,(H,16,17)
InChIKeyPZRBUPDXDOHSOO-UHFFFAOYSA-N
XLogP2.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid (CID 79104144) is 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CC#Cc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid?
The InChIKey is PZRBUPDXDOHSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c16-14(17)13-8-10-15(11-13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9H2,(H,16,17).
What are the key properties of 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid?
1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79104144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).