4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde

C16H14ClNO3 — CID 88989971

IUPAC4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde
SMILESCCc1cc(Cl)c(C=O)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-2-12-8-14(17)13(10-19)16(21)18(12)9-15(20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3
InChIKeyAJZMKMFWAUSBRO-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde

4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde (PubChem CID 88989971) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde
PubChem CID88989971
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde
SMILESCCc1cc(Cl)c(C=O)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-2-12-8-14(17)13(10-19)16(21)18(12)9-15(20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3
InChIKeyAJZMKMFWAUSBRO-UHFFFAOYSA-N
XLogP2.76
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.76
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 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde?
The IUPAC name of 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde (CID 88989971) is 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde.
What is the SMILES notation for 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde?
The canonical SMILES for 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde is CCc1cc(Cl)c(C=O)c(=O)n1CC(=O)c1ccccc1.
What is the InChIKey of 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde?
The InChIKey is AJZMKMFWAUSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-12-8-14(17)13(10-19)16(21)18(12)9-15(20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde?
4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde has a molecular weight of 303.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-oxo-1-phenacylpyridine-3-carbaldehyde is sourced from PubChem (CID 88989971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).