ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate

C11H8BrNO5 — CID 134125489

IUPACethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c([N+](=O)[O-])c(Br)ccc2o1
InChIInChI=1S/C11H8BrNO5/c1-2-17-11(14)9-5-6-8(18-9)4-3-7(12)10(6)13(15)16/h3-5H,2H2,1H3
InChIKeyNTAKAYYMNUSDSY-UHFFFAOYSA-N
MW314.09 g/mol
LogP3.28
Rot. Bonds3

About ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate

ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate (PubChem CID 134125489) has the molecular formula C11H8BrNO5 and a molecular weight of 314.09 g/mol. Its IUPAC name is ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
PubChem CID134125489
Molecular FormulaC11H8BrNO5
Molecular Weight314.09 g/mol
Exact Mass312.96
IUPAC Nameethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c([N+](=O)[O-])c(Br)ccc2o1
InChIInChI=1S/C11H8BrNO5/c1-2-17-11(14)9-5-6-8(18-9)4-3-7(12)10(6)13(15)16/h3-5H,2H2,1H3
InChIKeyNTAKAYYMNUSDSY-UHFFFAOYSA-N
XLogP3.28
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 53.28
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'}

Analyze ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate 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 3-bromo-2-nitrobenzoate
CID 46311278
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
ethyl 9-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170240
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
CID 76846261
ethyl 8-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170239
ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
CID 156537403
ethyl 4-(2-aminoethyl)-1-benzofuran-2-carboxylate
CID 23049270
ethyl 4-bromo-5-(4-fluorophenyl)furan-2-carboxylate
CID 58064766

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate (CID 134125489) is ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2c([N+](=O)[O-])c(Br)ccc2o1.
What is the InChIKey of ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate?
The InChIKey is NTAKAYYMNUSDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5/c1-2-17-11(14)9-5-6-8(18-9)4-3-7(12)10(6)13(15)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate?
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate has a molecular weight of 314.09 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 134125489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).