5-propanoyl-1H-pyrrole-2-carbaldehyde

C8H9NO2 — CID 82417384

IUPAC5-propanoyl-1H-pyrrole-2-carbaldehyde
SMILESCCC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C8H9NO2/c1-2-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3
InChIKeyYTJGAGXPEFKUFJ-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.42
Rot. Bonds3

About 5-propanoyl-1H-pyrrole-2-carbaldehyde

5-propanoyl-1H-pyrrole-2-carbaldehyde (PubChem CID 82417384) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-propanoyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-propanoyl-1H-pyrrole-2-carbaldehyde
PubChem CID82417384
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-propanoyl-1H-pyrrole-2-carbaldehyde
SMILESCCC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C8H9NO2/c1-2-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3
InChIKeyYTJGAGXPEFKUFJ-UHFFFAOYSA-N
XLogP1.42
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propanoyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-propanoyl-1H-pyrrole-2-carbaldehyde (CID 82417384) is 5-propanoyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-propanoyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-propanoyl-1H-pyrrole-2-carbaldehyde is CCC(=O)c1ccc(C=O)[nH]1.
What is the InChIKey of 5-propanoyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is YTJGAGXPEFKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3.
What are the key properties of 5-propanoyl-1H-pyrrole-2-carbaldehyde?
5-propanoyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 151.16 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82417384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).