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

C13H16N2O6 — CID 2387307

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCCC1
InChIInChI=1S/C13H16N2O6/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h6-7,9H,1-5,8H2,(H,14,16)
InChIKeyXXNLVMOKZPZCGM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.79
Rot. Bonds5

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

[2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2387307) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2387307
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCCC1
InChIInChI=1S/C13H16N2O6/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h6-7,9H,1-5,8H2,(H,14,16)
InChIKeyXXNLVMOKZPZCGM-UHFFFAOYSA-N
XLogP1.79
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.79
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-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2387307) is [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is XXNLVMOKZPZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h6-7,9H,1-5,8H2,(H,14,16).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2387307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).