methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate

C15H10BrClFNO5 — CID 166020773

IUPACmethyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate
SMILESCOC(=O)C(Oc1c(Br)cccc1[N+](=O)[O-])c1ccc(Cl)cc1F
InChIInChI=1S/C15H10BrClFNO5/c1-23-15(20)13(9-6-5-8(17)7-11(9)18)24-14-10(16)3-2-4-12(14)19(21)22/h2-7,13H,1H3
InChIKeyJPPMNGFIBMAECM-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate

methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate (PubChem CID 166020773) has the molecular formula C15H10BrClFNO5 and a molecular weight of 418.60 g/mol. Its IUPAC name is methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate
PubChem CID166020773
Molecular FormulaC15H10BrClFNO5
Molecular Weight418.60 g/mol
Exact Mass416.94
IUPAC Namemethyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate
SMILESCOC(=O)C(Oc1c(Br)cccc1[N+](=O)[O-])c1ccc(Cl)cc1F
InChIInChI=1S/C15H10BrClFNO5/c1-23-15(20)13(9-6-5-8(17)7-11(9)18)24-14-10(16)3-2-4-12(14)19(21)22/h2-7,13H,1H3
InChIKeyJPPMNGFIBMAECM-UHFFFAOYSA-N
XLogP4.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.44
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

methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
CID 81495777
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
CID 24824335
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate?
The IUPAC name of methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate (CID 166020773) is methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate is COC(=O)C(Oc1c(Br)cccc1[N+](=O)[O-])c1ccc(Cl)cc1F.
What is the InChIKey of methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate?
The InChIKey is JPPMNGFIBMAECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO5/c1-23-15(20)13(9-6-5-8(17)7-11(9)18)24-14-10(16)3-2-4-12(14)19(21)22/h2-7,13H,1H3.
What are the key properties of methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate?
methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate has a molecular weight of 418.60 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate is sourced from PubChem (CID 166020773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).