methyl 2-(2-bromo-4-pyridinyl)acetate

C8H8BrNO2 — CID 91410449

IUPACmethyl 2-(2-bromo-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(Br)c1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-6-2-3-10-7(9)4-6/h2-4H,5H2,1H3
InChIKeyUAFFLLDQVVGPDR-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-(2-bromo-4-pyridinyl)acetate

methyl 2-(2-bromo-4-pyridinyl)acetate (PubChem CID 91410449) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-pyridinyl)acetate
PubChem CID91410449
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 2-(2-bromo-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(Br)c1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-6-2-3-10-7(9)4-6/h2-4H,5H2,1H3
InChIKeyUAFFLLDQVVGPDR-UHFFFAOYSA-N
XLogP1.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(2-bromo-4-pyridinyl)acetate (CID 91410449) is methyl 2-(2-bromo-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-4-pyridinyl)acetate is COC(=O)Cc1ccnc(Br)c1.
What is the InChIKey of methyl 2-(2-bromo-4-pyridinyl)acetate?
The InChIKey is UAFFLLDQVVGPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-8(11)5-6-2-3-10-7(9)4-6/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(2-bromo-4-pyridinyl)acetate?
methyl 2-(2-bromo-4-pyridinyl)acetate has a molecular weight of 230.06 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-pyridinyl)acetate is sourced from PubChem (CID 91410449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).