ethyl 5-nitro-1-benzofuran-3-carboxylate

C11H9NO5 — CID 91756765

IUPACethyl 5-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-2-16-11(13)9-6-17-10-4-3-7(12(14)15)5-8(9)10/h3-6H,2H2,1H3
InChIKeySBJHGVJUTQDHDV-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.52
Rot. Bonds3

About ethyl 5-nitro-1-benzofuran-3-carboxylate

ethyl 5-nitro-1-benzofuran-3-carboxylate (PubChem CID 91756765) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is ethyl 5-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-1-benzofuran-3-carboxylate
PubChem CID91756765
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Nameethyl 5-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-2-16-11(13)9-6-17-10-4-3-7(12(14)15)5-8(9)10/h3-6H,2H2,1H3
InChIKeySBJHGVJUTQDHDV-UHFFFAOYSA-N
XLogP2.52
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-nitro-1-benzofuran-3-carboxylate (CID 91756765) is ethyl 5-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-1-benzofuran-3-carboxylate is CCOC(=O)c1coc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 5-nitro-1-benzofuran-3-carboxylate?
The InChIKey is SBJHGVJUTQDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-16-11(13)9-6-17-10-4-3-7(12(14)15)5-8(9)10/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-nitro-1-benzofuran-3-carboxylate?
ethyl 5-nitro-1-benzofuran-3-carboxylate has a molecular weight of 235.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91756765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).