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

C12H8Cl2N2O3 — CID 5144381

IUPAC1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,18,19)
InChIKeyVWSFIWKEHXYGRC-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.55
Rot. Bonds2

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

1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 5144381) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID5144381
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Name1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,18,19)
InChIKeyVWSFIWKEHXYGRC-UHFFFAOYSA-N
XLogP2.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.55
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-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (CID 5144381) is 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is VWSFIWKEHXYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
1-(3,4-dichlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 299.11 g/mol, XLogP of 2.55, 2 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-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 5144381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).