1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

C12H8BrClN2O3 — CID 63953833

IUPAC1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrClN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19)
InChIKeyJPNZIKAAEAZIJI-UHFFFAOYSA-N
MW343.56 g/mol
LogP2.66
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 63953833) has the molecular formula C12H8BrClN2O3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID63953833
Molecular FormulaC12H8BrClN2O3
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrClN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19)
InChIKeyJPNZIKAAEAZIJI-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 63953833) is 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is JPNZIKAAEAZIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 343.56 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).