2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine

C22H19BCl3N4O4+ — CID 159226862

About 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine

2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine (PubChem CID 159226862) has the molecular formula C22H19BCl3N4O4+ and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine.

Molecular Properties

• Compound Name: 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine
• PubChem CID: 159226862
• Molecular Formula: C22H19BCl3N4O4+
• Molecular Weight: 520.59 g/mol
• Exact Mass: 519.06
• IUPAC Name: 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine
• SMILES: Nc1cc(-c2cc(Cl)ccc2O)ccn1.Nc1cc(Cl)ccn1.OB(O)C1=C(O)[C+]=CC(Cl)=C1
• InChI: InChI=1S/C11H9ClN2O.C6H4BClO3.C5H5ClN2/c12-8-1-2-10(15)9(6-8)7-3-4-14-11(13)5-7;8-4-1-2-6(9)5(3-4)7(10)11;6-4-1-2-8-5(7)3-4/h1-6,15H,(H2,13,14);1,3,10-11H;1-3H,(H2,7,8)/p+1
• InChIKey: KSJYPGOPGSQIHM-UHFFFAOYSA-O
• XLogP: 4.31
• TPSA: 158.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine?

The IUPAC name of 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine (CID 159226862) is 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine.

What is the SMILES notation for 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine?

The canonical SMILES for 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine is Nc1cc(-c2cc(Cl)ccc2O)ccn1.Nc1cc(Cl)ccn1.OB(O)C1=C(O)[C+]=CC(Cl)=C1.

What is the InChIKey of 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine?

The InChIKey is KSJYPGOPGSQIHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9ClN2O.C6H4BClO3.C5H5ClN2/c12-8-1-2-10(15)9(6-8)7-3-4-14-11(13)5-7;8-4-1-2-6(9)5(3-4)7(10)11;6-4-1-2-8-5(7)3-4/h1-6,15H,(H2,13,14);1,3,10-11H;1-3H,(H2,7,8)/p+1.

What are the key properties of 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine?

2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine has a molecular weight of 520.59 g/mol, XLogP of 4.31, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-4-pyridinyl)-4-chlorophenol;(5-chloro-2-hydroxycyclohexa-1,3,5-trien-1-yl)boronic acid;4-chloropyridin-2-amine is sourced from PubChem (CID 159226862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).