bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate

C20H16BCl2NO3 — CID 11858003

IUPACbis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
SMILESCc1cc(Cl)ccc1B(OC(=O)c1ncccc1O)c1ccc(Cl)cc1C
InChIInChI=1S/C20H16BCl2NO3/c1-12-10-14(22)5-7-16(12)21(17-8-6-15(23)11-13(17)2)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKeyPCHNISQAEJNRBM-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.67
Rot. Bonds4

About bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate

bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate (PubChem CID 11858003) has the molecular formula C20H16BCl2NO3 and a molecular weight of 400.07 g/mol. Its IUPAC name is bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate.

Molecular Properties

Compound Namebis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
PubChem CID11858003
Molecular FormulaC20H16BCl2NO3
Molecular Weight400.07 g/mol
Exact Mass399.06
IUPAC Namebis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
SMILESCc1cc(Cl)ccc1B(OC(=O)c1ncccc1O)c1ccc(Cl)cc1C
InChIInChI=1S/C20H16BCl2NO3/c1-12-10-14(22)5-7-16(12)21(17-8-6-15(23)11-13(17)2)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKeyPCHNISQAEJNRBM-UHFFFAOYSA-N
XLogP3.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The IUPAC name of bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate (CID 11858003) is bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate.
What is the SMILES notation for bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The canonical SMILES for bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate is Cc1cc(Cl)ccc1B(OC(=O)c1ncccc1O)c1ccc(Cl)cc1C.
What is the InChIKey of bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The InChIKey is PCHNISQAEJNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BCl2NO3/c1-12-10-14(22)5-7-16(12)21(17-8-6-15(23)11-13(17)2)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3.
What are the key properties of bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate has a molecular weight of 400.07 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate is sourced from PubChem (CID 11858003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).