3-pyrimidin-5-ylbenzaldehyde

C11H8N2O — CID 4187249

IUPAC3-pyrimidin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cncnc2)c1
InChIInChI=1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H
InChIKeyRAHJVJBPRWJPHE-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.96
Rot. Bonds2

About 3-pyrimidin-5-ylbenzaldehyde

3-pyrimidin-5-ylbenzaldehyde (PubChem CID 4187249) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-pyrimidin-5-ylbenzaldehyde.

Molecular Properties

Compound Name3-pyrimidin-5-ylbenzaldehyde
PubChem CID4187249
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-pyrimidin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cncnc2)c1
InChIInChI=1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H
InChIKeyRAHJVJBPRWJPHE-UHFFFAOYSA-N
XLogP1.96
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.96
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 3-pyrimidin-5-ylbenzaldehyde?
The IUPAC name of 3-pyrimidin-5-ylbenzaldehyde (CID 4187249) is 3-pyrimidin-5-ylbenzaldehyde.
What is the SMILES notation for 3-pyrimidin-5-ylbenzaldehyde?
The canonical SMILES for 3-pyrimidin-5-ylbenzaldehyde is O=Cc1cccc(-c2cncnc2)c1.
What is the InChIKey of 3-pyrimidin-5-ylbenzaldehyde?
The InChIKey is RAHJVJBPRWJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H.
What are the key properties of 3-pyrimidin-5-ylbenzaldehyde?
3-pyrimidin-5-ylbenzaldehyde has a molecular weight of 184.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-ylbenzaldehyde is sourced from PubChem (CID 4187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).