1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid

C14H13BrN2O3 — CID 84611033

IUPAC1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid
SMILESCc1nn(CCc2ccccc2Br)c(=O)cc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-9-11(14(19)20)8-13(18)17(16-9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyZGDHUNHDQGLBCA-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid

1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid (PubChem CID 84611033) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid
PubChem CID84611033
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid
SMILESCc1nn(CCc2ccccc2Br)c(=O)cc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-9-11(14(19)20)8-13(18)17(16-9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyZGDHUNHDQGLBCA-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid (CID 84611033) is 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid is Cc1nn(CCc2ccccc2Br)c(=O)cc1C(=O)O.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid?
The InChIKey is ZGDHUNHDQGLBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-11(14(19)20)8-13(18)17(16-9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid?
1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-methyl-6-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 84611033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).