ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate

C10H9BrClNO5 — CID 43216646

IUPACethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate
SMILESCCOC(=O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyQPRJXEQTXVTIIN-UHFFFAOYSA-N
MW338.54 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate

ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate (PubChem CID 43216646) has the molecular formula C10H9BrClNO5 and a molecular weight of 338.54 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate
PubChem CID43216646
Molecular FormulaC10H9BrClNO5
Molecular Weight338.54 g/mol
Exact Mass336.94
IUPAC Nameethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate
SMILESCCOC(=O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyQPRJXEQTXVTIIN-UHFFFAOYSA-N
XLogP2.95
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate (CID 43216646) is ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate is CCOC(=O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate?
The InChIKey is QPRJXEQTXVTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate?
ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate has a molecular weight of 338.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)acetate is sourced from PubChem (CID 43216646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).