ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate

C14H13ClN2O3 — CID 774061

IUPACethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-20-14(19)9-17-13(18)8-7-12(16-17)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyKBRAYUZSEMVULO-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 774061) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID774061
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-20-14(19)9-17-13(18)8-7-12(16-17)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyKBRAYUZSEMVULO-UHFFFAOYSA-N
XLogP2.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate (CID 774061) is ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is KBRAYUZSEMVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-2-20-14(19)9-17-13(18)8-7-12(16-17)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 292.72 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 774061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).