[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C11H14N2O6 — CID 2494627

IUPAC[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N2O6/c1-2-3-6-12-9(14)7-18-11(15)8-4-5-10(19-8)13(16)17/h4-5H,2-3,6-7H2,1H3,(H,12,14)
InChIKeyJQJMVRICKHFFHK-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.26
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2494627) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2494627
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N2O6/c1-2-3-6-12-9(14)7-18-11(15)8-4-5-10(19-8)13(16)17/h4-5H,2-3,6-7H2,1H3,(H,12,14)
InChIKeyJQJMVRICKHFFHK-UHFFFAOYSA-N
XLogP1.26
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2494627) is [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CCCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is JQJMVRICKHFFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-2-3-6-12-9(14)7-18-11(15)8-4-5-10(19-8)13(16)17/h4-5H,2-3,6-7H2,1H3,(H,12,14).
What are the key properties of [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2494627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).