1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde

C14H13NO2 — CID 82062186

IUPAC1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C(=O)CCc1ccccc1
InChIInChI=1S/C14H13NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2
InChIKeyMRMSBTFKVSDNMG-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.57
Rot. Bonds4

About 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde

1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde (PubChem CID 82062186) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde
PubChem CID82062186
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C(=O)CCc1ccccc1
InChIInChI=1S/C14H13NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2
InChIKeyMRMSBTFKVSDNMG-UHFFFAOYSA-N
XLogP2.57
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde (CID 82062186) is 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde is O=Cc1cccn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde?
The InChIKey is MRMSBTFKVSDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2.
What are the key properties of 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde?
1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde has a molecular weight of 227.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 82062186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).