4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde

C13H10ClNO — CID 66545125

IUPAC4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C13H10ClNO/c14-13-6-5-12(8-15-13)7-10-1-3-11(9-16)4-2-10/h1-6,8-9H,7H2
InChIKeyXNANGQYLMXGBOO-UHFFFAOYSA-N
MW231.68 g/mol
LogP3.14
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde

4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde (PubChem CID 66545125) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde
PubChem CID66545125
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C13H10ClNO/c14-13-6-5-12(8-15-13)7-10-1-3-11(9-16)4-2-10/h1-6,8-9H,7H2
InChIKeyXNANGQYLMXGBOO-UHFFFAOYSA-N
XLogP3.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde (CID 66545125) is 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde is O=Cc1ccc(Cc2ccc(Cl)nc2)cc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde?
The InChIKey is XNANGQYLMXGBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-13-6-5-12(8-15-13)7-10-1-3-11(9-16)4-2-10/h1-6,8-9H,7H2.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde?
4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde has a molecular weight of 231.68 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]benzaldehyde is sourced from PubChem (CID 66545125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).