ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate

C11H11Br2NO4 — CID 83197179

IUPACethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H11Br2NO4/c1-2-18-11(15)10(13)6-7-5-8(14(16)17)3-4-9(7)12/h3-5,10H,2,6H2,1H3
InChIKeyZAGDEXIUPJXPOF-UHFFFAOYSA-N
MW381.02 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate

ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate (PubChem CID 83197179) has the molecular formula C11H11Br2NO4 and a molecular weight of 381.02 g/mol. Its IUPAC name is ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
PubChem CID83197179
Molecular FormulaC11H11Br2NO4
Molecular Weight381.02 g/mol
Exact Mass378.91
IUPAC Nameethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H11Br2NO4/c1-2-18-11(15)10(13)6-7-5-8(14(16)17)3-4-9(7)12/h3-5,10H,2,6H2,1H3
InChIKeyZAGDEXIUPJXPOF-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.02
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
CID 101159127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate (CID 83197179) is ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate is CCOC(=O)C(Br)Cc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate?
The InChIKey is ZAGDEXIUPJXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4/c1-2-18-11(15)10(13)6-7-5-8(14(16)17)3-4-9(7)12/h3-5,10H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate?
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate has a molecular weight of 381.02 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate is sourced from PubChem (CID 83197179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).