3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde

C15H14ClNO — CID 114076462

IUPAC3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde
SMILESCCc1ccc(Cc2ccc(C=O)cc2Cl)nc1
InChIInChI=1S/C15H14ClNO/c1-2-11-4-6-14(17-9-11)8-13-5-3-12(10-18)7-15(13)16/h3-7,9-10H,2,8H2,1H3
InChIKeyYOYOZVLECDSXIO-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.70
Rot. Bonds4

About 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde

3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde (PubChem CID 114076462) has the molecular formula C15H14ClNO and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde
PubChem CID114076462
Molecular FormulaC15H14ClNO
Molecular Weight259.74 g/mol
Exact Mass259.08
IUPAC Name3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde
SMILESCCc1ccc(Cc2ccc(C=O)cc2Cl)nc1
InChIInChI=1S/C15H14ClNO/c1-2-11-4-6-14(17-9-11)8-13-5-3-12(10-18)7-15(13)16/h3-7,9-10H,2,8H2,1H3
InChIKeyYOYOZVLECDSXIO-UHFFFAOYSA-N
XLogP3.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.70
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 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde (CID 114076462) is 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde is CCc1ccc(Cc2ccc(C=O)cc2Cl)nc1.
What is the InChIKey of 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde?
The InChIKey is YOYOZVLECDSXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO/c1-2-11-4-6-14(17-9-11)8-13-5-3-12(10-18)7-15(13)16/h3-7,9-10H,2,8H2,1H3.
What are the key properties of 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde?
3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde has a molecular weight of 259.74 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde is sourced from PubChem (CID 114076462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).