2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol

C13H17BClNO3 — CID 74788982

IUPAC2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
SMILESCC1(C)OB(/C=C/c2ccnc(Cl)c2O)OC1(C)C
InChIInChI=1S/C13H17BClNO3/c1-12(2)13(3,4)19-14(18-12)7-5-9-6-8-16-11(15)10(9)17/h5-8,17H,1-4H3/b7-5+
InChIKeyRMJIPKHVXDWGLA-FNORWQNLSA-N
MW281.55 g/mol
LogP3.09
Rot. Bonds2

About 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol

2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol (PubChem CID 74788982) has the molecular formula C13H17BClNO3 and a molecular weight of 281.55 g/mol. Its IUPAC name is 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol.

Molecular Properties

Compound Name2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
PubChem CID74788982
Molecular FormulaC13H17BClNO3
Molecular Weight281.55 g/mol
Exact Mass281.10
IUPAC Name2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
SMILESCC1(C)OB(/C=C/c2ccnc(Cl)c2O)OC1(C)C
InChIInChI=1S/C13H17BClNO3/c1-12(2)13(3,4)19-14(18-12)7-5-9-6-8-16-11(15)10(9)17/h5-8,17H,1-4H3/b7-5+
InChIKeyRMJIPKHVXDWGLA-FNORWQNLSA-N
XLogP3.09
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol?
The IUPAC name of 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol (CID 74788982) is 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol.
What is the SMILES notation for 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol?
The canonical SMILES for 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol is CC1(C)OB(/C=C/c2ccnc(Cl)c2O)OC1(C)C.
What is the InChIKey of 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol?
The InChIKey is RMJIPKHVXDWGLA-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17BClNO3/c1-12(2)13(3,4)19-14(18-12)7-5-9-6-8-16-11(15)10(9)17/h5-8,17H,1-4H3/b7-5+.
What are the key properties of 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol?
2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol has a molecular weight of 281.55 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol is sourced from PubChem (CID 74788982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).