5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one

C15H22BNO4 — CID 170801231

IUPAC5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BNO4/c1-10-6-13(19)17-8-11(10)7-12(9-18)16-20-14(2,3)15(4,5)21-16/h6-8,18H,9H2,1-5H3,(H,17,19)
InChIKeyGJGSDFUSFKFYFZ-UHFFFAOYSA-N
MW291.16 g/mol
LogP1.69
Rot. Bonds3

About 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one

5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one (PubChem CID 170801231) has the molecular formula C15H22BNO4 and a molecular weight of 291.16 g/mol. Its IUPAC name is 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one
PubChem CID170801231
Molecular FormulaC15H22BNO4
Molecular Weight291.16 g/mol
Exact Mass291.16
IUPAC Name5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BNO4/c1-10-6-13(19)17-8-11(10)7-12(9-18)16-20-14(2,3)15(4,5)21-16/h6-8,18H,9H2,1-5H3,(H,17,19)
InChIKeyGJGSDFUSFKFYFZ-UHFFFAOYSA-N
XLogP1.69
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801410
3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802324
3-(2-fluoro-5-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802386
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 170802120
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170802105
3-(4-amino-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801483
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801396
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
1-[4-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170801757

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one?
The IUPAC name of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one (CID 170801231) is 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one is Cc1cc(=O)[nH]cc1C=C(CO)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one?
The InChIKey is GJGSDFUSFKFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO4/c1-10-6-13(19)17-8-11(10)7-12(9-18)16-20-14(2,3)15(4,5)21-16/h6-8,18H,9H2,1-5H3,(H,17,19).
What are the key properties of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one?
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one has a molecular weight of 291.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 170801231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).