[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C15H14N2O6 — CID 2380164

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC1=C(C(=CC=C1)C)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6/c1-9-4-3-5-10(2)14(9)16-12(18)8-22-15(19)11-6-7-13(23-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyKUCGIUUNNMUQSL-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.00
Rot. Bonds5

About [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2380164) has the molecular formula C15H14N2O6 and a molecular weight of 318.28 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2380164
Molecular FormulaC15H14N2O6
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC1=C(C(=CC=C1)C)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6/c1-9-4-3-5-10(2)14(9)16-12(18)8-22-15(19)11-6-7-13(23-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyKUCGIUUNNMUQSL-UHFFFAOYSA-N
XLogP3.00
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity453

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.00
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

5-Nitro-n-phenylfuran-2-carboxamide
CID 221609
N-(3,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 756083
5-nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 757090
N-(4-Cyanophenyl)-5-nitro-2-furamide
CID 3011937
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 799289
[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-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
[1-(2-Butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 17403008

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2380164) is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC1=C(C(=CC=C1)C)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-].
What is the InChIKey of [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is KUCGIUUNNMUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9-4-3-5-10(2)14(9)16-12(18)8-22-15(19)11-6-7-13(23-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).