methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate

C13H10N2O6 — CID 871930

IUPACmethyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H10N2O6/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h2-7H,1H3,(H,14,16)
InChIKeyMTEJXFRLEHIBJZ-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate

methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate (PubChem CID 871930) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate
PubChem CID871930
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Namemethyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H10N2O6/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h2-7H,1H3,(H,14,16)
InChIKeyMTEJXFRLEHIBJZ-UHFFFAOYSA-N
XLogP2.23
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate (CID 871930) is methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate?
The InChIKey is MTEJXFRLEHIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h2-7H,1H3,(H,14,16).
What are the key properties of methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate?
methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate has a molecular weight of 290.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate is sourced from PubChem (CID 871930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).