5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde

C14H12BrNO2 — CID 60892649

IUPAC5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCCc1ccncc1
InChIInChI=1S/C14H12BrNO2/c15-13-1-2-14(12(9-13)10-17)18-8-5-11-3-6-16-7-4-11/h1-4,6-7,9-10H,5,8H2
InChIKeyLOXDWKIJUGIWQE-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.28
Rot. Bonds5

About 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde

5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde (PubChem CID 60892649) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde
PubChem CID60892649
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCCc1ccncc1
InChIInChI=1S/C14H12BrNO2/c15-13-1-2-14(12(9-13)10-17)18-8-5-11-3-6-16-7-4-11/h1-4,6-7,9-10H,5,8H2
InChIKeyLOXDWKIJUGIWQE-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.28
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 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde (CID 60892649) is 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde is O=Cc1cc(Br)ccc1OCCc1ccncc1.
What is the InChIKey of 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde?
The InChIKey is LOXDWKIJUGIWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-13-1-2-14(12(9-13)10-17)18-8-5-11-3-6-16-7-4-11/h1-4,6-7,9-10H,5,8H2.
What are the key properties of 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde?
5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde has a molecular weight of 306.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-pyridin-4-ylethoxy)benzaldehyde is sourced from PubChem (CID 60892649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).