3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde

C14H12ClNO2 — CID 114076484

IUPAC3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde
SMILESCCOc1cncc(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C14H12ClNO2/c1-2-18-12-6-11(7-16-8-12)13-4-3-10(9-17)5-14(13)15/h3-9H,2H2,1H3
InChIKeyIIOVEZOCBPSBKQ-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.61
Rot. Bonds4

About 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde

3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde (PubChem CID 114076484) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde
PubChem CID114076484
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde
SMILESCCOc1cncc(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C14H12ClNO2/c1-2-18-12-6-11(7-16-8-12)13-4-3-10(9-17)5-14(13)15/h3-9H,2H2,1H3
InChIKeyIIOVEZOCBPSBKQ-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.61
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-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde?
The IUPAC name of 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde (CID 114076484) is 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde is CCOc1cncc(-c2ccc(C=O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde?
The InChIKey is IIOVEZOCBPSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-2-18-12-6-11(7-16-8-12)13-4-3-10(9-17)5-14(13)15/h3-9H,2H2,1H3.
What are the key properties of 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde?
3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde has a molecular weight of 261.71 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde is sourced from PubChem (CID 114076484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).