[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C14H12N2O6 — CID 7691528

IUPAC[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H12N2O6/c1-15-13(17)8-21-14(18)12-7-6-11(22-12)9-2-4-10(5-3-9)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyNSJRXWGZIGBKPW-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.76
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7691528) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7691528
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H12N2O6/c1-15-13(17)8-21-14(18)12-7-6-11(22-12)9-2-4-10(5-3-9)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyNSJRXWGZIGBKPW-UHFFFAOYSA-N
XLogP1.76
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.76
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-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7691528) is [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is NSJRXWGZIGBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-15-13(17)8-21-14(18)12-7-6-11(22-12)9-2-4-10(5-3-9)16(19)20/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).