(2-bromo-3-pyridinyl) acetate

C7H6BrNO2 — CID 15471896

IUPAC(2-bromo-3-pyridinyl) acetate
SMILESCC(=O)Oc1cccnc1Br
InChIInChI=1S/C7H6BrNO2/c1-5(10)11-6-3-2-4-9-7(6)8/h2-4H,1H3
InChIKeyKBAUPWCLRRXCFP-UHFFFAOYSA-N
MW216.03 g/mol
LogP1.77
Rot. Bonds1

About (2-bromo-3-pyridinyl) acetate

(2-bromo-3-pyridinyl) acetate (PubChem CID 15471896) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) acetate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) acetate
PubChem CID15471896
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name(2-bromo-3-pyridinyl) acetate
SMILESCC(=O)Oc1cccnc1Br
InChIInChI=1S/C7H6BrNO2/c1-5(10)11-6-3-2-4-9-7(6)8/h2-4H,1H3
InChIKeyKBAUPWCLRRXCFP-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 51.77
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 (2-bromo-3-pyridinyl) acetate?
The IUPAC name of (2-bromo-3-pyridinyl) acetate (CID 15471896) is (2-bromo-3-pyridinyl) acetate.
What is the SMILES notation for (2-bromo-3-pyridinyl) acetate?
The canonical SMILES for (2-bromo-3-pyridinyl) acetate is CC(=O)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) acetate?
The InChIKey is KBAUPWCLRRXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c1-5(10)11-6-3-2-4-9-7(6)8/h2-4H,1H3.
What are the key properties of (2-bromo-3-pyridinyl) acetate?
(2-bromo-3-pyridinyl) acetate has a molecular weight of 216.03 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) acetate is sourced from PubChem (CID 15471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).