methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate

C10H8BrF2NO5 — CID 171809183

IUPACmethyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO5/c1-18-9(15)4-19-8-3-6(11)5(10(12)13)2-7(8)14(16)17/h2-3,10H,4H2,1H3
InChIKeyHQNAVGGPMNACRP-UHFFFAOYSA-N
MW340.08 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate

methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate (PubChem CID 171809183) has the molecular formula C10H8BrF2NO5 and a molecular weight of 340.08 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
PubChem CID171809183
Molecular FormulaC10H8BrF2NO5
Molecular Weight340.08 g/mol
Exact Mass338.96
IUPAC Namemethyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO5/c1-18-9(15)4-19-8-3-6(11)5(10(12)13)2-7(8)14(16)17/h2-3,10H,4H2,1H3
InChIKeyHQNAVGGPMNACRP-UHFFFAOYSA-N
XLogP2.85
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 52.85
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-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
CID 118278448
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 134670862
2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
CID 121365451
methyl 2-[5-(morpholine-4-carbonyl)-2-nitrophenoxy]acetate
CID 22636380
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate (CID 171809183) is methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate is COC(=O)COc1cc(Br)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate?
The InChIKey is HQNAVGGPMNACRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO5/c1-18-9(15)4-19-8-3-6(11)5(10(12)13)2-7(8)14(16)17/h2-3,10H,4H2,1H3.
What are the key properties of methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate?
methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate has a molecular weight of 340.08 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate is sourced from PubChem (CID 171809183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).