4-pyrrol-1-ylbenzaldehyde

C11H9NO — CID 598781

IUPAC4-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H9NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-9H
InChIKeyVMNADOXDGZJTBJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.29
Rot. Bonds2

About 4-pyrrol-1-ylbenzaldehyde

4-pyrrol-1-ylbenzaldehyde (PubChem CID 598781) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-pyrrol-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyrrol-1-ylbenzaldehyde
PubChem CID598781
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H9NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-9H
InChIKeyVMNADOXDGZJTBJ-UHFFFAOYSA-N
XLogP2.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 4-pyrrol-1-ylbenzaldehyde?
The IUPAC name of 4-pyrrol-1-ylbenzaldehyde (CID 598781) is 4-pyrrol-1-ylbenzaldehyde.
What is the SMILES notation for 4-pyrrol-1-ylbenzaldehyde?
The canonical SMILES for 4-pyrrol-1-ylbenzaldehyde is O=Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of 4-pyrrol-1-ylbenzaldehyde?
The InChIKey is VMNADOXDGZJTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-9H.
What are the key properties of 4-pyrrol-1-ylbenzaldehyde?
4-pyrrol-1-ylbenzaldehyde has a molecular weight of 171.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-ylbenzaldehyde is sourced from PubChem (CID 598781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).