methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate

C8H7BrClNO3 — CID 165351152

IUPACmethyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C8H7BrClNO3/c1-14-8(13)6(12)5-2-4(9)3-11-7(5)10/h2-3,6,12H,1H3
InChIKeyYTAZIJZPVPEJPJ-UHFFFAOYSA-N
MW280.50 g/mol
LogP1.70
Rot. Bonds2

About methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate

methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate (PubChem CID 165351152) has the molecular formula C8H7BrClNO3 and a molecular weight of 280.50 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
PubChem CID165351152
Molecular FormulaC8H7BrClNO3
Molecular Weight280.50 g/mol
Exact Mass278.93
IUPAC Namemethyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C8H7BrClNO3/c1-14-8(13)6(12)5-2-4(9)3-11-7(5)10/h2-3,6,12H,1H3
InChIKeyYTAZIJZPVPEJPJ-UHFFFAOYSA-N
XLogP1.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate (CID 165351152) is methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(Br)cnc1Cl.
What is the InChIKey of methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate?
The InChIKey is YTAZIJZPVPEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO3/c1-14-8(13)6(12)5-2-4(9)3-11-7(5)10/h2-3,6,12H,1H3.
What are the key properties of methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate?
methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate has a molecular weight of 280.50 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate is sourced from PubChem (CID 165351152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).