ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate

C16H14BrNO5 — CID 70985146

IUPACethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrNO5/c1-2-22-16(19)9-11-3-6-14(10-15(11)17)23-13-7-4-12(5-8-13)18(20)21/h3-8,10H,2,9H2,1H3
InChIKeyXDVSKAWQPMAJFI-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.26
Rot. Bonds6

About ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate

ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate (PubChem CID 70985146) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
PubChem CID70985146
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Nameethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrNO5/c1-2-22-16(19)9-11-3-6-14(10-15(11)17)23-13-7-4-12(5-8-13)18(20)21/h3-8,10H,2,9H2,1H3
InChIKeyXDVSKAWQPMAJFI-UHFFFAOYSA-N
XLogP4.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.26
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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Related Compounds

2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate (CID 70985146) is ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate?
The InChIKey is XDVSKAWQPMAJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-2-22-16(19)9-11-3-6-14(10-15(11)17)23-13-7-4-12(5-8-13)18(20)21/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate?
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate has a molecular weight of 380.19 g/mol, XLogP of 4.26, 6 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-(4-nitrophenoxy)phenyl]acetate is sourced from PubChem (CID 70985146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).