[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

C15H14N2O6 — CID 18198734

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESCN(C)C(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C15H14N2O6/c1-16(2)14(18)13(10-6-4-3-5-7-10)23-15(19)11-8-9-12(22-11)17(20)21/h3-9,13H,1-2H3
InChIKeyPZAGSKXKWMCZNQ-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.17
Rot. Bonds5

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (PubChem CID 18198734) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
PubChem CID18198734
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESCN(C)C(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C15H14N2O6/c1-16(2)14(18)13(10-6-4-3-5-7-10)23-15(19)11-8-9-12(22-11)17(20)21/h3-9,13H,1-2H3
InChIKeyPZAGSKXKWMCZNQ-UHFFFAOYSA-N
XLogP2.17
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide
CID 129374578
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (CID 18198734) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is CN(C)C(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is PZAGSKXKWMCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-16(2)14(18)13(10-6-4-3-5-7-10)23-15(19)11-8-9-12(22-11)17(20)21/h3-9,13H,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 18198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).