1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid

C13H10Cl2N2O3 — CID 19806956

IUPAC1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c1-2-7-6-11(18)12(13(19)20)16-17(7)8-3-4-9(14)10(15)5-8/h3-6H,2H2,1H3,(H,19,20)
InChIKeyCLSSJAAVURAAJM-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.80
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid

1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 19806956) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
PubChem CID19806956
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c1-2-7-6-11(18)12(13(19)20)16-17(7)8-3-4-9(14)10(15)5-8/h3-6H,2H2,1H3,(H,19,20)
InChIKeyCLSSJAAVURAAJM-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid (CID 19806956) is 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid is CCc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is CLSSJAAVURAAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-2-7-6-11(18)12(13(19)20)16-17(7)8-3-4-9(14)10(15)5-8/h3-6H,2H2,1H3,(H,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid?
1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 313.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 19806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).