ethyl 2-nitrofuran-3-carboxylate

C7H7NO5 — CID 133055845

IUPACethyl 2-nitrofuran-3-carboxylate
SMILESCCOC(=O)c1ccoc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-13-6(5)8(10)11/h3-4H,2H2,1H3
InChIKeyLFJDHSHOTBKFBV-UHFFFAOYSA-N
MW185.13 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-nitrofuran-3-carboxylate

ethyl 2-nitrofuran-3-carboxylate (PubChem CID 133055845) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is ethyl 2-nitrofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-nitrofuran-3-carboxylate
PubChem CID133055845
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Nameethyl 2-nitrofuran-3-carboxylate
SMILESCCOC(=O)c1ccoc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-13-6(5)8(10)11/h3-4H,2H2,1H3
InChIKeyLFJDHSHOTBKFBV-UHFFFAOYSA-N
XLogP1.36
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 51.36
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

diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-carbamoylfuran-2-carboxylate
CID 24973056
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitrofuran-3-carboxylate?
The IUPAC name of ethyl 2-nitrofuran-3-carboxylate (CID 133055845) is ethyl 2-nitrofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-nitrofuran-3-carboxylate?
The canonical SMILES for ethyl 2-nitrofuran-3-carboxylate is CCOC(=O)c1ccoc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitrofuran-3-carboxylate?
The InChIKey is LFJDHSHOTBKFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-13-6(5)8(10)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-nitrofuran-3-carboxylate?
ethyl 2-nitrofuran-3-carboxylate has a molecular weight of 185.13 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitrofuran-3-carboxylate is sourced from PubChem (CID 133055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).