ethyl 5-bromo-2-fluoro-4-nitrobenzoate

C9H7BrFNO4 — CID 134633545

IUPACethyl 5-bromo-2-fluoro-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-6(10)8(12(14)15)4-7(5)11/h3-4H,2H2,1H3
InChIKeyQSTFBLZPSURILT-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.67
Rot. Bonds3

About ethyl 5-bromo-2-fluoro-4-nitrobenzoate

ethyl 5-bromo-2-fluoro-4-nitrobenzoate (PubChem CID 134633545) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is ethyl 5-bromo-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-fluoro-4-nitrobenzoate
PubChem CID134633545
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Nameethyl 5-bromo-2-fluoro-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-6(10)8(12(14)15)4-7(5)11/h3-4H,2H2,1H3
InChIKeyQSTFBLZPSURILT-UHFFFAOYSA-N
XLogP2.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-bromo-2-fluoro-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-fluoro-4-nitrobenzoate?
The IUPAC name of ethyl 5-bromo-2-fluoro-4-nitrobenzoate (CID 134633545) is ethyl 5-bromo-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for ethyl 5-bromo-2-fluoro-4-nitrobenzoate?
The canonical SMILES for ethyl 5-bromo-2-fluoro-4-nitrobenzoate is CCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 5-bromo-2-fluoro-4-nitrobenzoate?
The InChIKey is QSTFBLZPSURILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-6(10)8(12(14)15)4-7(5)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-fluoro-4-nitrobenzoate?
ethyl 5-bromo-2-fluoro-4-nitrobenzoate has a molecular weight of 292.06 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 134633545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).