1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde

C9H11NO2 — CID 101090357

IUPAC1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde
SMILESCC(C=O)Cn1cccc1C=O
InChIInChI=1S/C9H11NO2/c1-8(6-11)5-10-4-2-3-9(10)7-12/h2-4,6-8H,5H2,1H3
InChIKeyRIDYDNDCGOCWGK-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde

1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde (PubChem CID 101090357) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde
PubChem CID101090357
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde
SMILESCC(C=O)Cn1cccc1C=O
InChIInChI=1S/C9H11NO2/c1-8(6-11)5-10-4-2-3-9(10)7-12/h2-4,6-8H,5H2,1H3
InChIKeyRIDYDNDCGOCWGK-UHFFFAOYSA-N
XLogP1.14
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.14
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-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde (CID 101090357) is 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde is CC(C=O)Cn1cccc1C=O.
What is the InChIKey of 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde?
The InChIKey is RIDYDNDCGOCWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-8(6-11)5-10-4-2-3-9(10)7-12/h2-4,6-8H,5H2,1H3.
What are the key properties of 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde?
1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 101090357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).