ethyl 3-nitro-1-benzofuran-2-carboxylate

C11H9NO5 — CID 154251885

IUPACethyl 3-nitro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-2-16-11(13)10-9(12(14)15)7-5-3-4-6-8(7)17-10/h3-6H,2H2,1H3
InChIKeyRXOBZKBJJXVKPG-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.52
Rot. Bonds3

About ethyl 3-nitro-1-benzofuran-2-carboxylate

ethyl 3-nitro-1-benzofuran-2-carboxylate (PubChem CID 154251885) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is ethyl 3-nitro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-1-benzofuran-2-carboxylate
PubChem CID154251885
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Nameethyl 3-nitro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-2-16-11(13)10-9(12(14)15)7-5-3-4-6-8(7)17-10/h3-6H,2H2,1H3
InChIKeyRXOBZKBJJXVKPG-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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Related Compounds

ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566318
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
CID 134125489
4-ethoxy-3-nitrochromen-2-one
CID 767060
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl dibenzofuran-1-carboxylate
CID 11858911
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-nitro-1-benzofuran-2-carboxylate (CID 154251885) is ethyl 3-nitro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-nitro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-nitro-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-1-benzofuran-2-carboxylate?
The InChIKey is RXOBZKBJJXVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-16-11(13)10-9(12(14)15)7-5-3-4-6-8(7)17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-nitro-1-benzofuran-2-carboxylate?
ethyl 3-nitro-1-benzofuran-2-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 3-nitro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 154251885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).