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

C14H12Cl2N2O2 — CID 2452801

IUPAC4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one
SMILESCc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-8-3-4-9(2)10(5-8)12(19)7-18-14(20)13(16)11(15)6-17-18/h3-6H,7H2,1-2H3
InChIKeyLXLBCOAAGYIAFK-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.05
Rot. Bonds3

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

4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one (PubChem CID 2452801) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one
PubChem CID2452801
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one
SMILESCc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-8-3-4-9(2)10(5-8)12(19)7-18-14(20)13(16)11(15)6-17-18/h3-6H,7H2,1-2H3
InChIKeyLXLBCOAAGYIAFK-UHFFFAOYSA-N
XLogP3.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one (CID 2452801) is 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one is Cc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1.
What is the InChIKey of 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is LXLBCOAAGYIAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-8-3-4-9(2)10(5-8)12(19)7-18-14(20)13(16)11(15)6-17-18/h3-6H,7H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 311.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 2452801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).