2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid

C16H15BrN2O4 — CID 100785935

IUPAC2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)C(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H15BrN2O4/c1-16(2,3)13(20)12-8-11(15(22)23)14(21)19(18-12)10-6-4-5-9(17)7-10/h4-8H,1-3H3,(H,22,23)
InChIKeyAHWHTGQVDJWUHE-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.92
Rot. Bonds3

About 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid

2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 100785935) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID100785935
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)C(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H15BrN2O4/c1-16(2,3)13(20)12-8-11(15(22)23)14(21)19(18-12)10-6-4-5-9(17)7-10/h4-8H,1-3H3,(H,22,23)
InChIKeyAHWHTGQVDJWUHE-UHFFFAOYSA-N
XLogP2.92
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
CID 62874797
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
1-(3-bromophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815342
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785649
1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid
CID 115114488

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid (CID 100785935) is 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid is CC(C)(C)C(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is AHWHTGQVDJWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-16(2,3)13(20)12-8-11(15(22)23)14(21)19(18-12)10-6-4-5-9(17)7-10/h4-8H,1-3H3,(H,22,23).
What are the key properties of 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 379.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 100785935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).