[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C14H12N2O6 — CID 2531745

IUPAC[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H12N2O6/c1-9-2-4-10(5-3-9)15-12(17)8-21-14(18)11-6-7-13(22-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJDTMCEMDODHMKK-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.29
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2531745) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2531745
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H12N2O6/c1-9-2-4-10(5-3-9)15-12(17)8-21-14(18)11-6-7-13(22-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJDTMCEMDODHMKK-UHFFFAOYSA-N
XLogP2.29
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.29
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 [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2531745) is [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is JDTMCEMDODHMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-9-2-4-10(5-3-9)15-12(17)8-21-14(18)11-6-7-13(22-11)16(19)20/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2531745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).