1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde

C14H11NO — CID 66408994

IUPAC1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC#Cc1ccccc1
InChIInChI=1S/C14H11NO/c16-12-14-9-5-11-15(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,10H2
InChIKeyNDKSGERBGICIPY-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde

1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde (PubChem CID 66408994) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde
PubChem CID66408994
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC#Cc1ccccc1
InChIInChI=1S/C14H11NO/c16-12-14-9-5-11-15(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,10H2
InChIKeyNDKSGERBGICIPY-UHFFFAOYSA-N
XLogP2.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-2-carbaldehyde?
The IUPAC name of 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde (CID 66408994) is 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde is O=Cc1cccn1CC#Cc1ccccc1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde?
The InChIKey is NDKSGERBGICIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c16-12-14-9-5-11-15(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,10H2.
What are the key properties of 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde?
1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde has a molecular weight of 209.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 66408994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).