[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate

C15H14N2O6 — CID 5072871

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1
InChIInChI=1S/C15H14N2O6/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyBDQUDCAQDWACFW-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.70
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 5072871) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID5072871
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1
InChIInChI=1S/C15H14N2O6/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyBDQUDCAQDWACFW-UHFFFAOYSA-N
XLogP1.70
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.70
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

N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794840
2-Furancarboxamide, N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-
CID 3006137
[3-[(Benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate
CID 154662724
[(Furan-2-carbonyl)-amino]-acetic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 2185288

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 5072871) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is BDQUDCAQDWACFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 5072871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).