ethyl 2-(4,6-dibromo-3-pyridinyl)acetate

C9H9Br2NO2 — CID 133097252

IUPACethyl 2-(4,6-dibromo-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc(Br)cc1Br
InChIInChI=1S/C9H9Br2NO2/c1-2-14-9(13)3-6-5-12-8(11)4-7(6)10/h4-5H,2-3H2,1H3
InChIKeyXGTKQEYCWNIIJW-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.71
Rot. Bonds3

About ethyl 2-(4,6-dibromo-3-pyridinyl)acetate

ethyl 2-(4,6-dibromo-3-pyridinyl)acetate (PubChem CID 133097252) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is ethyl 2-(4,6-dibromo-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,6-dibromo-3-pyridinyl)acetate
PubChem CID133097252
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Nameethyl 2-(4,6-dibromo-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc(Br)cc1Br
InChIInChI=1S/C9H9Br2NO2/c1-2-14-9(13)3-6-5-12-8(11)4-7(6)10/h4-5H,2-3H2,1H3
InChIKeyXGTKQEYCWNIIJW-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 52.71
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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Related Compounds

ethyl 2-(4-bromo-6-fluoro-3-pyridinyl)acetate
CID 133098174
ethyl 2-(2-bromo-5-methyl-4-pyridinyl)acetate
CID 133098009
ethyl 2-(5-amino-2-bromo-4-pyridinyl)acetate
CID 133098456
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-[4-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134672940
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dibromo-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4,6-dibromo-3-pyridinyl)acetate (CID 133097252) is ethyl 2-(4,6-dibromo-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4,6-dibromo-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4,6-dibromo-3-pyridinyl)acetate is CCOC(=O)Cc1cnc(Br)cc1Br.
What is the InChIKey of ethyl 2-(4,6-dibromo-3-pyridinyl)acetate?
The InChIKey is XGTKQEYCWNIIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-2-14-9(13)3-6-5-12-8(11)4-7(6)10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(4,6-dibromo-3-pyridinyl)acetate?
ethyl 2-(4,6-dibromo-3-pyridinyl)acetate has a molecular weight of 322.98 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dibromo-3-pyridinyl)acetate is sourced from PubChem (CID 133097252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).