2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate

C14H11BrClNO3 — CID 2095395

IUPAC2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H11BrClNO3/c15-11-2-4-12(5-3-11)19-7-8-20-14(18)10-1-6-13(16)17-9-10/h1-6,9H,7-8H2
InChIKeyBXTANDCLSDKDFO-UHFFFAOYSA-N
MW356.60 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate

2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate (PubChem CID 2095395) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate
PubChem CID2095395
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H11BrClNO3/c15-11-2-4-12(5-3-11)19-7-8-20-14(18)10-1-6-13(16)17-9-10/h1-6,9H,7-8H2
InChIKeyBXTANDCLSDKDFO-UHFFFAOYSA-N
XLogP3.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate (CID 2095395) is 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate is O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate?
The InChIKey is BXTANDCLSDKDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c15-11-2-4-12(5-3-11)19-7-8-20-14(18)10-1-6-13(16)17-9-10/h1-6,9H,7-8H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate?
2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate has a molecular weight of 356.60 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2095395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).