4-pyridin-3-ylbenzaldehyde

C12H9NO — CID 3693046

IUPAC4-pyridin-3-ylbenzaldehyde
SMILESO=Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKeyNXZUVHZZIZHEOP-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.56
Rot. Bonds2

About 4-pyridin-3-ylbenzaldehyde

4-pyridin-3-ylbenzaldehyde (PubChem CID 3693046) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-pyridin-3-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyridin-3-ylbenzaldehyde
PubChem CID3693046
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name4-pyridin-3-ylbenzaldehyde
SMILESO=Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKeyNXZUVHZZIZHEOP-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-3-ylbenzaldehyde?
The IUPAC name of 4-pyridin-3-ylbenzaldehyde (CID 3693046) is 4-pyridin-3-ylbenzaldehyde.
What is the SMILES notation for 4-pyridin-3-ylbenzaldehyde?
The canonical SMILES for 4-pyridin-3-ylbenzaldehyde is O=Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 4-pyridin-3-ylbenzaldehyde?
The InChIKey is NXZUVHZZIZHEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H.
What are the key properties of 4-pyridin-3-ylbenzaldehyde?
4-pyridin-3-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-3-ylbenzaldehyde is sourced from PubChem (CID 3693046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).