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

C9H10ClFN2O3 — CID 70449973

IUPACethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C9H10ClFN2O3/c1-2-16-7(14)3-4-13-9(15)8(10)6(11)5-12-13/h5H,2-4H2,1H3
InChIKeyNZYANLCVRYSVJV-UHFFFAOYSA-N
MW248.64 g/mol
LogP0.99
Rot. Bonds4

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

ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate (PubChem CID 70449973) has the molecular formula C9H10ClFN2O3 and a molecular weight of 248.64 g/mol. Its IUPAC name is ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
PubChem CID70449973
Molecular FormulaC9H10ClFN2O3
Molecular Weight248.64 g/mol
Exact Mass248.04
IUPAC Nameethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C9H10ClFN2O3/c1-2-16-7(14)3-4-13-9(15)8(10)6(11)5-12-13/h5H,2-4H2,1H3
InChIKeyNZYANLCVRYSVJV-UHFFFAOYSA-N
XLogP0.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate (CID 70449973) is ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate is CCOC(=O)CCn1ncc(F)c(Cl)c1=O.
What is the InChIKey of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate?
The InChIKey is NZYANLCVRYSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O3/c1-2-16-7(14)3-4-13-9(15)8(10)6(11)5-12-13/h5H,2-4H2,1H3.
What are the key properties of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate?
ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate has a molecular weight of 248.64 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 70449973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).