ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate

C14H13NO5 — CID 2742183

IUPACethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C14H13NO5/c1-3-19-14(16)12-8-13(20-9(12)2)10-4-6-11(7-5-10)15(17)18/h4-8H,3H2,1-2H3
InChIKeyZOFJPHGCPKKPJE-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate

ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate (PubChem CID 2742183) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate
PubChem CID2742183
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C14H13NO5/c1-3-19-14(16)12-8-13(20-9(12)2)10-4-6-11(7-5-10)15(17)18/h4-8H,3H2,1-2H3
InChIKeyZOFJPHGCPKKPJE-UHFFFAOYSA-N
XLogP3.34
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.34
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 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate (CID 2742183) is ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C.
What is the InChIKey of ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate?
The InChIKey is ZOFJPHGCPKKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-3-19-14(16)12-8-13(20-9(12)2)10-4-6-11(7-5-10)15(17)18/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate?
ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate is sourced from PubChem (CID 2742183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).