2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid

C15H19BClNO5 — CID 170801833

IUPAC2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cnc(Cl)c(C(=O)O)c2)CO)OC1(C)C
InChIInChI=1S/C15H19BClNO5/c1-14(2)15(3,4)23-16(22-14)10(8-19)5-9-6-11(13(20)21)12(17)18-7-9/h5-7,19H,8H2,1-4H3,(H,20,21)
InChIKeyBJRFFYLBHKXWKG-UHFFFAOYSA-N
MW339.58 g/mol
LogP2.44
Rot. Bonds4

About 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid

2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (PubChem CID 170801833) has the molecular formula C15H19BClNO5 and a molecular weight of 339.58 g/mol. Its IUPAC name is 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
PubChem CID170801833
Molecular FormulaC15H19BClNO5
Molecular Weight339.58 g/mol
Exact Mass339.10
IUPAC Name2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cnc(Cl)c(C(=O)O)c2)CO)OC1(C)C
InChIInChI=1S/C15H19BClNO5/c1-14(2)15(3,4)23-16(22-14)10(8-19)5-9-6-11(13(20)21)12(17)18-7-9/h5-7,19H,8H2,1-4H3,(H,20,21)
InChIKeyBJRFFYLBHKXWKG-UHFFFAOYSA-N
XLogP2.44
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-ol
CID 170800946
N-[3-(5-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807600
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
CID 170802327
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
CID 170801030
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
CID 170806729
3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802076
3-(6-chloro-5-fluoro-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814220
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyridine-3-carbonitrile
CID 170806290
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
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
methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
CID 170806906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (CID 170801833) is 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is CC1(C)OB(C(=Cc2cnc(Cl)c(C(=O)O)c2)CO)OC1(C)C.
What is the InChIKey of 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is BJRFFYLBHKXWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO5/c1-14(2)15(3,4)23-16(22-14)10(8-19)5-9-6-11(13(20)21)12(17)18-7-9/h5-7,19H,8H2,1-4H3,(H,20,21).
What are the key properties of 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 339.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170801833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).