ethyl 2-(2-bromo-3-pyridinyl)acetate

C9H10BrNO2 — CID 15353735

IUPACethyl 2-(2-bromo-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cccnc1Br
InChIInChI=1S/C9H10BrNO2/c1-2-13-8(12)6-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
InChIKeyAQTUXMZRNFTALI-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-(2-bromo-3-pyridinyl)acetate

ethyl 2-(2-bromo-3-pyridinyl)acetate (PubChem CID 15353735) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-pyridinyl)acetate
PubChem CID15353735
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Nameethyl 2-(2-bromo-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cccnc1Br
InChIInChI=1S/C9H10BrNO2/c1-2-13-8(12)6-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
InChIKeyAQTUXMZRNFTALI-UHFFFAOYSA-N
XLogP1.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.95
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 ethyl 2-(2-bromo-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-3-pyridinyl)acetate (CID 15353735) is ethyl 2-(2-bromo-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-3-pyridinyl)acetate is CCOC(=O)Cc1cccnc1Br.
What is the InChIKey of ethyl 2-(2-bromo-3-pyridinyl)acetate?
The InChIKey is AQTUXMZRNFTALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-2-13-8(12)6-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(2-bromo-3-pyridinyl)acetate?
ethyl 2-(2-bromo-3-pyridinyl)acetate has a molecular weight of 244.09 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-3-pyridinyl)acetate is sourced from PubChem (CID 15353735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).