3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine

C8H11BN2O2 — CID 140881574

IUPAC3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine
SMILESCC1OB(c2cccnn2)OC1C
InChIInChI=1S/C8H11BN2O2/c1-6-7(2)13-9(12-6)8-4-3-5-10-11-8/h3-7H,1-2H3
InChIKeyPKPCSYLXLVDIAC-UHFFFAOYSA-N
MW178.00 g/mol
LogP-0.00
Rot. Bonds1

About 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine

3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine (PubChem CID 140881574) has the molecular formula C8H11BN2O2 and a molecular weight of 178.00 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine
PubChem CID140881574
Molecular FormulaC8H11BN2O2
Molecular Weight178.00 g/mol
Exact Mass178.09
IUPAC Name3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine
SMILESCC1OB(c2cccnn2)OC1C
InChIInChI=1S/C8H11BN2O2/c1-6-7(2)13-9(12-6)8-4-3-5-10-11-8/h3-7H,1-2H3
InChIKeyPKPCSYLXLVDIAC-UHFFFAOYSA-N
XLogP-0.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The IUPAC name of 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine (CID 140881574) is 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine.
What is the SMILES notation for 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The canonical SMILES for 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine is CC1OB(c2cccnn2)OC1C.
What is the InChIKey of 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The InChIKey is PKPCSYLXLVDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O2/c1-6-7(2)13-9(12-6)8-4-3-5-10-11-8/h3-7H,1-2H3.
What are the key properties of 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine has a molecular weight of 178.00 g/mol, XLogP of -0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)pyridazine is sourced from PubChem (CID 140881574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).