4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one

C12H10Cl2N2O2S — CID 7604895

IUPAC4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)s1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-3-8(7(2)19-6)10(17)5-16-12(18)11(14)9(13)4-15-16/h3-4H,5H2,1-2H3
InChIKeyIISZAXGSKZTEMV-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.11
Rot. Bonds3

About 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 7604895) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID7604895
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)s1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-3-8(7(2)19-6)10(17)5-16-12(18)11(14)9(13)4-15-16/h3-4H,5H2,1-2H3
InChIKeyIISZAXGSKZTEMV-UHFFFAOYSA-N
XLogP3.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one (CID 7604895) is 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one is Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)s1.
What is the InChIKey of 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is IISZAXGSKZTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-6-3-8(7(2)19-6)10(17)5-16-12(18)11(14)9(13)4-15-16/h3-4H,5H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 317.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 7604895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).