2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate

C9H9BrClNO2 — CID 151740003

IUPAC2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate
SMILESCC(=O)OCCc1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClNO2/c1-6(13)14-3-2-7-4-8(10)9(11)12-5-7/h4-5H,2-3H2,1H3
InChIKeyRMIDOOOHSUFSSV-UHFFFAOYSA-N
MW278.53 g/mol
LogP2.60
Rot. Bonds3

About 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate

2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate (PubChem CID 151740003) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate.

Molecular Properties

Compound Name2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate
PubChem CID151740003
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Name2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate
SMILESCC(=O)OCCc1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClNO2/c1-6(13)14-3-2-7-4-8(10)9(11)12-5-7/h4-5H,2-3H2,1H3
InChIKeyRMIDOOOHSUFSSV-UHFFFAOYSA-N
XLogP2.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 52.60
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-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate?
The IUPAC name of 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate (CID 151740003) is 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate.
What is the SMILES notation for 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate?
The canonical SMILES for 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate is CC(=O)OCCc1cnc(Cl)c(Br)c1.
What is the InChIKey of 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate?
The InChIKey is RMIDOOOHSUFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-6(13)14-3-2-7-4-8(10)9(11)12-5-7/h4-5H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate?
2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate has a molecular weight of 278.53 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate is sourced from PubChem (CID 151740003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).