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

C20H16BCl2NO2 — CID 10475087

IUPACbis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H16BCl2NO2/c1-13-6-8-15(11-17(13)22)21(16-9-7-14(2)18(23)12-16)26-20(25)19-5-3-4-10-24-19/h3-12H,1-2H3
InChIKeyUMSJCRJOQONNBP-UHFFFAOYSA-N
MW384.07 g/mol
LogP3.97
Rot. Bonds4

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

bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate (PubChem CID 10475087) has the molecular formula C20H16BCl2NO2 and a molecular weight of 384.07 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
PubChem CID10475087
Molecular FormulaC20H16BCl2NO2
Molecular Weight384.07 g/mol
Exact Mass383.07
IUPAC Namebis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H16BCl2NO2/c1-13-6-8-15(11-17(13)22)21(16-9-7-14(2)18(23)12-16)26-20(25)19-5-3-4-10-24-19/h3-12H,1-2H3
InChIKeyUMSJCRJOQONNBP-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate?
The IUPAC name of bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate (CID 10475087) is bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate.
What is the SMILES notation for bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate?
The canonical SMILES for bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate is Cc1ccc(B(OC(=O)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate?
The InChIKey is UMSJCRJOQONNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BCl2NO2/c1-13-6-8-15(11-17(13)22)21(16-9-7-14(2)18(23)12-16)26-20(25)19-5-3-4-10-24-19/h3-12H,1-2H3.
What are the key properties of bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate?
bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate has a molecular weight of 384.07 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate is sourced from PubChem (CID 10475087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).