2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione

C9H13BrN2O2 — CID 64995417

IUPAC2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione
SMILESCC(C)(CBr)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H13BrN2O2/c1-9(2,5-10)6-12-8(14)4-3-7(13)11-12/h3-4H,5-6H2,1-2H3,(H,11,13)
InChIKeyGXMUMLBSEHGHBI-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.96
Rot. Bonds3

About 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione

2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione (PubChem CID 64995417) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione
PubChem CID64995417
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione
SMILESCC(C)(CBr)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H13BrN2O2/c1-9(2,5-10)6-12-8(14)4-3-7(13)11-12/h3-4H,5-6H2,1-2H3,(H,11,13)
InChIKeyGXMUMLBSEHGHBI-UHFFFAOYSA-N
XLogP0.96
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione (CID 64995417) is 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione is CC(C)(CBr)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione?
The InChIKey is GXMUMLBSEHGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,5-10)6-12-8(14)4-3-7(13)11-12/h3-4H,5-6H2,1-2H3,(H,11,13).
What are the key properties of 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione?
2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione has a molecular weight of 261.12 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 64995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).