3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal

C7H6ClFN2O2 — CID 21274702

IUPAC3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal
SMILESO=CCCn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C7H6ClFN2O2/c8-6-5(9)4-10-11(7(6)13)2-1-3-12/h3-4H,1-2H2
InChIKeyJIVADDDEIJCMOQ-UHFFFAOYSA-N
MW204.59 g/mol
LogP0.62
Rot. Bonds3

About 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal

3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal (PubChem CID 21274702) has the molecular formula C7H6ClFN2O2 and a molecular weight of 204.59 g/mol. Its IUPAC name is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal.

Molecular Properties

Compound Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal
PubChem CID21274702
Molecular FormulaC7H6ClFN2O2
Molecular Weight204.59 g/mol
Exact Mass204.01
IUPAC Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal
SMILESO=CCCn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C7H6ClFN2O2/c8-6-5(9)4-10-11(7(6)13)2-1-3-12/h3-4H,1-2H2
InChIKeyJIVADDDEIJCMOQ-UHFFFAOYSA-N
XLogP0.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.59
LogP ≤ 50.62
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 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal?
The IUPAC name of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal (CID 21274702) is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal.
What is the SMILES notation for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal?
The canonical SMILES for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal is O=CCCn1ncc(F)c(Cl)c1=O.
What is the InChIKey of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal?
The InChIKey is JIVADDDEIJCMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2/c8-6-5(9)4-10-11(7(6)13)2-1-3-12/h3-4H,1-2H2.
What are the key properties of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal?
3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal has a molecular weight of 204.59 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanal is sourced from PubChem (CID 21274702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).