2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C14H10BrCl3N2O3 — CID 16577213

IUPAC2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCCOc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H10BrCl3N2O3/c15-7-2-1-3-8(6-7)22-4-5-23-14(21)12-9(16)11(19)10(17)13(18)20-12/h1-3,6H,4-5H2,(H2,19,20)
InChIKeyJKYSSMWRPWWGKZ-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.62
Rot. Bonds5

About 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 16577213) has the molecular formula C14H10BrCl3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID16577213
Molecular FormulaC14H10BrCl3N2O3
Molecular Weight440.51 g/mol
Exact Mass437.89
IUPAC Name2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCCOc2cccc(Br)c2)c1Cl
InChIInChI=1S/C14H10BrCl3N2O3/c15-7-2-1-3-8(6-7)22-4-5-23-14(21)12-9(16)11(19)10(17)13(18)20-12/h1-3,6H,4-5H2,(H2,19,20)
InChIKeyJKYSSMWRPWWGKZ-UHFFFAOYSA-N
XLogP4.62
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3966735
2-[2-(3-bromophenoxy)ethoxy]-4,5-dichloroaniline
CID 107498125

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 16577213) is 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCCOc2cccc(Br)c2)c1Cl.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is JKYSSMWRPWWGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl3N2O3/c15-7-2-1-3-8(6-7)22-4-5-23-14(21)12-9(16)11(19)10(17)13(18)20-12/h1-3,6H,4-5H2,(H2,19,20).
What are the key properties of 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16577213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).