2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde

C12H15BClNO3 — CID 75487332

IUPAC2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
SMILESCC1(C)OB(c2cnc(Cl)cc2C=O)OC1(C)C
InChIInChI=1S/C12H15BClNO3/c1-11(2)12(3,4)18-13(17-11)9-6-15-10(14)5-8(9)7-16/h5-7H,1-4H3
InChIKeyXQDJQRYJJHGRTJ-UHFFFAOYSA-N
MW267.52 g/mol
LogP1.85
Rot. Bonds2

About 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde

2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde (PubChem CID 75487332) has the molecular formula C12H15BClNO3 and a molecular weight of 267.52 g/mol. Its IUPAC name is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
PubChem CID75487332
Molecular FormulaC12H15BClNO3
Molecular Weight267.52 g/mol
Exact Mass267.08
IUPAC Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
SMILESCC1(C)OB(c2cnc(Cl)cc2C=O)OC1(C)C
InChIInChI=1S/C12H15BClNO3/c1-11(2)12(3,4)18-13(17-11)9-6-15-10(14)5-8(9)7-16/h5-7H,1-4H3
InChIKeyXQDJQRYJJHGRTJ-UHFFFAOYSA-N
XLogP1.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.52
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799
2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
5-chloro-3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 123582218
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylsilyloxybenzaldehyde
CID 167729950
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbaldehyde
CID 86623715
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
3-chloro-4-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 72698363
4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130046642
4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 118798034
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde?
The IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde (CID 75487332) is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde is CC1(C)OB(c2cnc(Cl)cc2C=O)OC1(C)C.
What is the InChIKey of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde?
The InChIKey is XQDJQRYJJHGRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClNO3/c1-11(2)12(3,4)18-13(17-11)9-6-15-10(14)5-8(9)7-16/h5-7H,1-4H3.
What are the key properties of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde?
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde has a molecular weight of 267.52 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde is sourced from PubChem (CID 75487332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).