1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid

C13H11ClN2O3 — CID 19806943

IUPAC1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-7-8(2)16(10-5-3-9(14)4-6-10)15-11(12(7)17)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeySPYMPOBCTWGOOK-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.20
Rot. Bonds2

About 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid

1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 19806943) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid
PubChem CID19806943
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-7-8(2)16(10-5-3-9(14)4-6-10)15-11(12(7)17)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeySPYMPOBCTWGOOK-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid (CID 19806943) is 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid is Cc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is SPYMPOBCTWGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7-8(2)16(10-5-3-9(14)4-6-10)15-11(12(7)17)13(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid?
1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 278.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5,6-dimethyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 19806943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).