1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one

C16H19BN2O3 — CID 66520930

IUPAC1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one
SMILESCC1(C)OB(c2cc(-n3ccccc3=O)ccn2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-11-12(8-9-18-13)19-10-6-5-7-14(19)20/h5-11H,1-4H3
InChIKeyMFEJFWFARHZHSS-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.53
Rot. Bonds2

About 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one

1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one (PubChem CID 66520930) has the molecular formula C16H19BN2O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one
PubChem CID66520930
Molecular FormulaC16H19BN2O3
Molecular Weight298.15 g/mol
Exact Mass298.15
IUPAC Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one
SMILESCC1(C)OB(c2cc(-n3ccccc3=O)ccn2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-11-12(8-9-18-13)19-10-6-5-7-14(19)20/h5-11H,1-4H3
InChIKeyMFEJFWFARHZHSS-UHFFFAOYSA-N
XLogP1.53
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one (CID 66520930) is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one is CC1(C)OB(c2cc(-n3ccccc3=O)ccn2)OC1(C)C.
What is the InChIKey of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one?
The InChIKey is MFEJFWFARHZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-11-12(8-9-18-13)19-10-6-5-7-14(19)20/h5-11H,1-4H3.
What are the key properties of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one?
1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one has a molecular weight of 298.15 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one is sourced from PubChem (CID 66520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).