4-cyclopenta-1,3-dien-1-yl-4-iminobutanal

C9H11NO — CID 163591561

IUPAC4-cyclopenta-1,3-dien-1-yl-4-iminobutanal
SMILES[H]/N=C(\CCC=O)C1=CC=CC1
InChIInChI=1S/C9H11NO/c10-9(6-3-7-11)8-4-1-2-5-8/h1-2,4,7,10H,3,5-6H2/b10-9+
InChIKeyGPYCAYHRMSJDGI-MDZDMXLPSA-N
MW149.19 g/mol
LogP1.87
Rot. Bonds4

About 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal

4-cyclopenta-1,3-dien-1-yl-4-iminobutanal (PubChem CID 163591561) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal.

Molecular Properties

Compound Name4-cyclopenta-1,3-dien-1-yl-4-iminobutanal
PubChem CID163591561
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-cyclopenta-1,3-dien-1-yl-4-iminobutanal
SMILES[H]/N=C(\CCC=O)C1=CC=CC1
InChIInChI=1S/C9H11NO/c10-9(6-3-7-11)8-4-1-2-5-8/h1-2,4,7,10H,3,5-6H2/b10-9+
InChIKeyGPYCAYHRMSJDGI-MDZDMXLPSA-N
XLogP1.87
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-9-iminocyclonona-1,3-diene-1-carbaldehyde
CID 123386045

Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal?
The IUPAC name of 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal (CID 163591561) is 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal.
What is the SMILES notation for 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal?
The canonical SMILES for 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal is [H]/N=C(\CCC=O)C1=CC=CC1.
What is the InChIKey of 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal?
The InChIKey is GPYCAYHRMSJDGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11NO/c10-9(6-3-7-11)8-4-1-2-5-8/h1-2,4,7,10H,3,5-6H2/b10-9+.
What are the key properties of 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal?
4-cyclopenta-1,3-dien-1-yl-4-iminobutanal has a molecular weight of 149.19 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-1,3-dien-1-yl-4-iminobutanal is sourced from PubChem (CID 163591561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).