(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride

C49H37BCl6N4O10 — CID 159897989

IUPAC(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2cccc(Cl)c2)c1.Cl.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(Cl)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO2.2C12H8ClNO2.C6H6BClO2.C6H4ClNO2.ClH/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9;2*13-10-3-1-2-8(6-10)11-7-9(12(15)16)4-5-14-11;8-6-3-1-2-5(4-6)7(9)10;7-5-3-4(6(9)10)1-2-8-5;/h2-8H,1H3;2*1-7H,(H,15,16);1-4,9-10H;1-3H,(H,9,10);1H
InChIKeyWDCOELGLKGSWQM-UHFFFAOYSA-N
MW1065.38 g/mol
LogP11.26
Rot. Bonds8

About (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride

(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride (PubChem CID 159897989) has the molecular formula C49H37BCl6N4O10 and a molecular weight of 1065.38 g/mol. Its IUPAC name is (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride
PubChem CID159897989
Molecular FormulaC49H37BCl6N4O10
Molecular Weight1065.38 g/mol
Exact Mass1062.07
IUPAC Name(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2cccc(Cl)c2)c1.Cl.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(Cl)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO2.2C12H8ClNO2.C6H6BClO2.C6H4ClNO2.ClH/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9;2*13-10-3-1-2-8(6-10)11-7-9(12(15)16)4-5-14-11;8-6-3-1-2-5(4-6)7(9)10;7-5-3-4(6(9)10)1-2-8-5;/h2-8H,1H3;2*1-7H,(H,15,16);1-4,9-10H;1-3H,(H,9,10);1H
InChIKeyWDCOELGLKGSWQM-UHFFFAOYSA-N
XLogP11.26
TPSA230.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.38
LogP ≤ 511.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The IUPAC name of (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride (CID 159897989) is (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride is COC(=O)c1ccnc(-c2cccc(Cl)c2)c1.Cl.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(-c2cccc(Cl)c2)c1.O=C(O)c1ccnc(Cl)c1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The InChIKey is WDCOELGLKGSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2.2C12H8ClNO2.C6H6BClO2.C6H4ClNO2.ClH/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9;2*13-10-3-1-2-8(6-10)11-7-9(12(15)16)4-5-14-11;8-6-3-1-2-5(4-6)7(9)10;7-5-3-4(6(9)10)1-2-8-5;/h2-8H,1H3;2*1-7H,(H,15,16);1-4,9-10H;1-3H,(H,9,10);1H.
What are the key properties of (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
(3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride has a molecular weight of 1065.38 g/mol, XLogP of 11.26, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)boronic acid;bis(2-(3-chlorophenyl)pyridine-4-carboxylic acid);2-chloropyridine-4-carboxylic acid;methyl 2-(3-chlorophenyl)pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 159897989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).