ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate

C14H14ClFN2O3 — CID 118871507

IUPACethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(c2ccc(Cl)c(F)c2)CCC1=O
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(20)8-18-13(19)6-5-12(17-18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyJVWVHDPVWUFKEL-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate

ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate (PubChem CID 118871507) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
PubChem CID118871507
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(c2ccc(Cl)c(F)c2)CCC1=O
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(20)8-18-13(19)6-5-12(17-18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyJVWVHDPVWUFKEL-UHFFFAOYSA-N
XLogP2.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate (CID 118871507) is ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate is CCOC(=O)CN1N=C(c2ccc(Cl)c(F)c2)CCC1=O.
What is the InChIKey of ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The InChIKey is JVWVHDPVWUFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-2-21-14(20)8-18-13(19)6-5-12(17-18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate has a molecular weight of 312.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate is sourced from PubChem (CID 118871507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).