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

C11H9BrN2O4 — CID 134652681

IUPACethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN2O4/c1-2-18-9(15)5-7-3-4-8(6-13)10(12)11(7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyTYGMCLGGYMWHLU-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.33
Rot. Bonds4

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

ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate (PubChem CID 134652681) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
PubChem CID134652681
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Nameethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN2O4/c1-2-18-9(15)5-7-3-4-8(6-13)10(12)11(7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyTYGMCLGGYMWHLU-UHFFFAOYSA-N
XLogP2.33
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.33
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-4-cyano-2-nitrophenyl)acetate
CID 134634924
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
CID 134632868
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-[2-bromo-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 146675902
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate (CID 134652681) is ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate is CCOC(=O)Cc1ccc(C#N)c(Br)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate?
The InChIKey is TYGMCLGGYMWHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-2-18-9(15)5-7-3-4-8(6-13)10(12)11(7)14(16)17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate?
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate has a molecular weight of 313.11 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate is sourced from PubChem (CID 134652681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).