ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate

C10H7BrF3NO5 — CID 142396704

IUPACethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c1-2-20-9(17)4-3-5(11)8(16)7(15(18)19)6(4)10(12,13)14/h3,16H,2H2,1H3
InChIKeyYCODTXNAYGVDOA-UHFFFAOYSA-N
MW358.07 g/mol
LogP3.26
Rot. Bonds3

About ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate

ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate (PubChem CID 142396704) has the molecular formula C10H7BrF3NO5 and a molecular weight of 358.07 g/mol. Its IUPAC name is ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
PubChem CID142396704
Molecular FormulaC10H7BrF3NO5
Molecular Weight358.07 g/mol
Exact Mass356.95
IUPAC Nameethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO5/c1-2-20-9(17)4-3-5(11)8(16)7(15(18)19)6(4)10(12,13)14/h3,16H,2H2,1H3
InChIKeyYCODTXNAYGVDOA-UHFFFAOYSA-N
XLogP3.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate (CID 142396704) is ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is YCODTXNAYGVDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5/c1-2-20-9(17)4-3-5(11)8(16)7(15(18)19)6(4)10(12,13)14/h3,16H,2H2,1H3.
What are the key properties of ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate?
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate has a molecular weight of 358.07 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 142396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).