ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate

C10H9BrFNO4 — CID 134632868

IUPACethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(F)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO4/c1-2-17-8(14)5-6-3-4-7(12)9(11)10(6)13(15)16/h3-4H,2,5H2,1H3
InChIKeyGMNQMKBRZADKGN-UHFFFAOYSA-N
MW306.09 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate

ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate (PubChem CID 134632868) has the molecular formula C10H9BrFNO4 and a molecular weight of 306.09 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
PubChem CID134632868
Molecular FormulaC10H9BrFNO4
Molecular Weight306.09 g/mol
Exact Mass304.97
IUPAC Nameethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(F)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO4/c1-2-17-8(14)5-6-3-4-7(12)9(11)10(6)13(15)16/h3-4H,2,5H2,1H3
InChIKeyGMNQMKBRZADKGN-UHFFFAOYSA-N
XLogP2.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 52.60
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 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate 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 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
ethyl 2-(2-bromo-3-fluoro-6-hydroxyphenyl)acetate
CID 134631915
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate (CID 134632868) is ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate is CCOC(=O)Cc1ccc(F)c(Br)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate?
The InChIKey is GMNQMKBRZADKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4/c1-2-17-8(14)5-6-3-4-7(12)9(11)10(6)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate?
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate has a molecular weight of 306.09 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate is sourced from PubChem (CID 134632868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).