(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate

C13H10N2O6 — CID 16961796

IUPAC(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
SMILESNC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C13H10N2O6/c14-12(16)11(8-4-2-1-3-5-8)21-13(17)9-6-7-10(20-9)15(18)19/h1-7,11H,(H2,14,16)
InChIKeyZMVBIANRINCVKA-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.57
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate

(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate (PubChem CID 16961796) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
PubChem CID16961796
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
SMILESNC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C13H10N2O6/c14-12(16)11(8-4-2-1-3-5-8)21-13(17)9-6-7-10(20-9)15(18)19/h1-7,11H,(H2,14,16)
InChIKeyZMVBIANRINCVKA-UHFFFAOYSA-N
XLogP1.57
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.57
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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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
(2-amino-2-oxo-1-phenylethyl) 5-(4-acetylphenyl)furan-2-carboxylate
CID 16593715
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
(4-aminophenyl) 5-nitrofuran-2-carboxylate
CID 57030028
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
CID 7120964
[(3S)-3-(4-methylanilino)-3-phenylpropyl] 5-nitrofuran-2-carboxylate
CID 7774500

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate (CID 16961796) is (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate is NC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate?
The InChIKey is ZMVBIANRINCVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c14-12(16)11(8-4-2-1-3-5-8)21-13(17)9-6-7-10(20-9)15(18)19/h1-7,11H,(H2,14,16).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate has a molecular weight of 290.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 16961796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).