2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one

C19H20BN3O3 — CID 166126383

IUPAC2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
SMILESCC1(C)OB(c2ccc3c(=O)n(-c4ccccn4)ncc3c2)OC1(C)C
InChIInChI=1S/C19H20BN3O3/c1-18(2)19(3,4)26-20(25-18)14-8-9-15-13(11-14)12-22-23(17(15)24)16-7-5-6-10-21-16/h5-12H,1-4H3
InChIKeyBQUKVENHNYOUHJ-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.08
Rot. Bonds2

About 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one

2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one (PubChem CID 166126383) has the molecular formula C19H20BN3O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
PubChem CID166126383
Molecular FormulaC19H20BN3O3
Molecular Weight349.20 g/mol
Exact Mass349.16
IUPAC Name2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
SMILESCC1(C)OB(c2ccc3c(=O)n(-c4ccccn4)ncc3c2)OC1(C)C
InChIInChI=1S/C19H20BN3O3/c1-18(2)19(3,4)26-20(25-18)14-8-9-15-13(11-14)12-22-23(17(15)24)16-7-5-6-10-21-16/h5-12H,1-4H3
InChIKeyBQUKVENHNYOUHJ-UHFFFAOYSA-N
XLogP2.08
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one?
The IUPAC name of 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one (CID 166126383) is 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one.
What is the SMILES notation for 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one?
The canonical SMILES for 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one is CC1(C)OB(c2ccc3c(=O)n(-c4ccccn4)ncc3c2)OC1(C)C.
What is the InChIKey of 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one?
The InChIKey is BQUKVENHNYOUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN3O3/c1-18(2)19(3,4)26-20(25-18)14-8-9-15-13(11-14)12-22-23(17(15)24)16-7-5-6-10-21-16/h5-12H,1-4H3.
What are the key properties of 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one?
2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one has a molecular weight of 349.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one is sourced from PubChem (CID 166126383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).