4-pyridin-4-ylbenzaldehyde

C12H9NO — CID 639673

IUPAC4-pyridin-4-ylbenzaldehyde
SMILESO=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-9H
InChIKeyMBJXDIYHLGBQOT-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.56
Rot. Bonds2

About 4-pyridin-4-ylbenzaldehyde

4-pyridin-4-ylbenzaldehyde (PubChem CID 639673) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-pyridin-4-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyridin-4-ylbenzaldehyde
PubChem CID639673
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name4-pyridin-4-ylbenzaldehyde
SMILESO=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-9H
InChIKeyMBJXDIYHLGBQOT-UHFFFAOYSA-N
XLogP2.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.56
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-pyridin-4-ylbenzaldehyde?
The IUPAC name of 4-pyridin-4-ylbenzaldehyde (CID 639673) is 4-pyridin-4-ylbenzaldehyde.
What is the SMILES notation for 4-pyridin-4-ylbenzaldehyde?
The canonical SMILES for 4-pyridin-4-ylbenzaldehyde is O=Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-pyridin-4-ylbenzaldehyde?
The InChIKey is MBJXDIYHLGBQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-9H.
What are the key properties of 4-pyridin-4-ylbenzaldehyde?
4-pyridin-4-ylbenzaldehyde has a molecular weight of 183.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbenzaldehyde is sourced from PubChem (CID 639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).