3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine

C14H19BN2O2 — CID 153013997

IUPAC3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
SMILESCc1cnn2c(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C14H19BN2O2/c1-10-8-11-6-7-12(17(11)16-9-10)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyVAPKVNKOZUAWQU-UHFFFAOYSA-N
MW258.13 g/mol
LogP1.94
Rot. Bonds1

About 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine

3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine (PubChem CID 153013997) has the molecular formula C14H19BN2O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
PubChem CID153013997
Molecular FormulaC14H19BN2O2
Molecular Weight258.13 g/mol
Exact Mass258.15
IUPAC Name3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
SMILESCc1cnn2c(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C14H19BN2O2/c1-10-8-11-6-7-12(17(11)16-9-10)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyVAPKVNKOZUAWQU-UHFFFAOYSA-N
XLogP1.94
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 51.94
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-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The IUPAC name of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine (CID 153013997) is 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine is Cc1cnn2c(B3OC(C)(C)C(C)(C)O3)ccc2c1.
What is the InChIKey of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The InChIKey is VAPKVNKOZUAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2/c1-10-8-11-6-7-12(17(11)16-9-10)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3.
What are the key properties of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine has a molecular weight of 258.13 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 153013997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).