3-(2-bromopentan-3-yl)pyridazine

C9H13BrN2 — CID 63204147

IUPAC3-(2-bromopentan-3-yl)pyridazine
SMILESCCC(c1cccnn1)C(C)Br
InChIInChI=1S/C9H13BrN2/c1-3-8(7(2)10)9-5-4-6-11-12-9/h4-8H,3H2,1-2H3
InChIKeyVXOMZYVLCZDJFI-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-bromopentan-3-yl)pyridazine

3-(2-bromopentan-3-yl)pyridazine (PubChem CID 63204147) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-(2-bromopentan-3-yl)pyridazine.

Molecular Properties

Compound Name3-(2-bromopentan-3-yl)pyridazine
PubChem CID63204147
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-(2-bromopentan-3-yl)pyridazine
SMILESCCC(c1cccnn1)C(C)Br
InChIInChI=1S/C9H13BrN2/c1-3-8(7(2)10)9-5-4-6-11-12-9/h4-8H,3H2,1-2H3
InChIKeyVXOMZYVLCZDJFI-UHFFFAOYSA-N
XLogP2.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(2-bromopentan-3-yl)pyridazine?
The IUPAC name of 3-(2-bromopentan-3-yl)pyridazine (CID 63204147) is 3-(2-bromopentan-3-yl)pyridazine.
What is the SMILES notation for 3-(2-bromopentan-3-yl)pyridazine?
The canonical SMILES for 3-(2-bromopentan-3-yl)pyridazine is CCC(c1cccnn1)C(C)Br.
What is the InChIKey of 3-(2-bromopentan-3-yl)pyridazine?
The InChIKey is VXOMZYVLCZDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-3-8(7(2)10)9-5-4-6-11-12-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-(2-bromopentan-3-yl)pyridazine?
3-(2-bromopentan-3-yl)pyridazine has a molecular weight of 229.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopentan-3-yl)pyridazine is sourced from PubChem (CID 63204147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).