5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde

C12H9ClN2O2 — CID 62699555

IUPAC5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1OCc1ncccn1
InChIInChI=1S/C12H9ClN2O2/c13-10-2-3-11(9(6-10)7-16)17-8-12-14-4-1-5-15-12/h1-7H,8H2
InChIKeyJDXZFDHYXOVTML-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.52
Rot. Bonds4

About 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde

5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde (PubChem CID 62699555) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
PubChem CID62699555
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1OCc1ncccn1
InChIInChI=1S/C12H9ClN2O2/c13-10-2-3-11(9(6-10)7-16)17-8-12-14-4-1-5-15-12/h1-7H,8H2
InChIKeyJDXZFDHYXOVTML-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The IUPAC name of 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde (CID 62699555) is 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde is O=Cc1cc(Cl)ccc1OCc1ncccn1.
What is the InChIKey of 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The InChIKey is JDXZFDHYXOVTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-10-2-3-11(9(6-10)7-16)17-8-12-14-4-1-5-15-12/h1-7H,8H2.
What are the key properties of 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde has a molecular weight of 248.67 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 62699555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).