methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate

C10H8BrF2NO5 — CID 171014323

IUPACmethyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(Br)c(OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrF2NO5/c1-18-8(15)4-5-2-6(11)9(19-10(12)13)7(3-5)14(16)17/h2-3,10H,4H2,1H3
InChIKeyDXBYEYREDMATEU-UHFFFAOYSA-N
MW340.08 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate

methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate (PubChem CID 171014323) has the molecular formula C10H8BrF2NO5 and a molecular weight of 340.08 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
PubChem CID171014323
Molecular FormulaC10H8BrF2NO5
Molecular Weight340.08 g/mol
Exact Mass338.96
IUPAC Namemethyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(Br)c(OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrF2NO5/c1-18-8(15)4-5-2-6(11)9(19-10(12)13)7(3-5)14(16)17/h2-3,10H,4H2,1H3
InChIKeyDXBYEYREDMATEU-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019974
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
methyl 2-[3,6-dibromo-2-(difluoromethoxy)phenyl]acetate
CID 134634806
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate (CID 171014323) is methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate is COC(=O)Cc1cc(Br)c(OC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate?
The InChIKey is DXBYEYREDMATEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO5/c1-18-8(15)4-5-2-6(11)9(19-10(12)13)7(3-5)14(16)17/h2-3,10H,4H2,1H3.
What are the key properties of methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate?
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate has a molecular weight of 340.08 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate is sourced from PubChem (CID 171014323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).