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

C9H9Br2NO2 — CID 121228136

IUPACethyl 2-(3,6-dibromo-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1nc(Br)ccc1Br
InChIInChI=1S/C9H9Br2NO2/c1-2-14-9(13)5-7-6(10)3-4-8(11)12-7/h3-4H,2,5H2,1H3
InChIKeyJKOLFHUFMLQBIK-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.71
Rot. Bonds3

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

ethyl 2-(3,6-dibromo-2-pyridinyl)acetate (PubChem CID 121228136) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is ethyl 2-(3,6-dibromo-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dibromo-2-pyridinyl)acetate
PubChem CID121228136
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Nameethyl 2-(3,6-dibromo-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1nc(Br)ccc1Br
InChIInChI=1S/C9H9Br2NO2/c1-2-14-9(13)5-7-6(10)3-4-8(11)12-7/h3-4H,2,5H2,1H3
InChIKeyJKOLFHUFMLQBIK-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-(3-bromo-6-methyl-2-pyridinyl)acetate
CID 171029890
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097922
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
methyl 2-(6-bromo-3-methoxy-2-pyridinyl)acetate
CID 133098126
ethyl 2-(6-amino-2,3-dibromophenyl)acetate
CID 171010935
ethyl 2-(2-bromo-5-methyl-4-pyridinyl)acetate
CID 133098009
ethyl 2-(4,6-dibromo-3-pyridinyl)acetate
CID 133097252
ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134676329
ethyl 2-(6-amino-3-chloro-2-pyridinyl)acetate
CID 58972926
ethyl 2-(2-amino-6-bromo-4-pyridinyl)acetate
CID 133098451
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dibromo-2-pyridinyl)acetate?
The IUPAC name of ethyl 2-(3,6-dibromo-2-pyridinyl)acetate (CID 121228136) is ethyl 2-(3,6-dibromo-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(3,6-dibromo-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(3,6-dibromo-2-pyridinyl)acetate is CCOC(=O)Cc1nc(Br)ccc1Br.
What is the InChIKey of ethyl 2-(3,6-dibromo-2-pyridinyl)acetate?
The InChIKey is JKOLFHUFMLQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-2-14-9(13)5-7-6(10)3-4-8(11)12-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3,6-dibromo-2-pyridinyl)acetate?
ethyl 2-(3,6-dibromo-2-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-(3,6-dibromo-2-pyridinyl)acetate is sourced from PubChem (CID 121228136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).