[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C15H12N2O7 — CID 2619832

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H12N2O7/c1-9(18)10-4-2-3-5-11(10)16-13(19)8-23-15(20)12-6-7-14(24-12)17(21)22/h2-7H,8H2,1H3,(H,16,19)
InChIKeyQSEHBAOROCOVNK-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.19
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2619832) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2619832
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H12N2O7/c1-9(18)10-4-2-3-5-11(10)16-13(19)8-23-15(20)12-6-7-14(24-12)17(21)22/h2-7H,8H2,1H3,(H,16,19)
InChIKeyQSEHBAOROCOVNK-UHFFFAOYSA-N
XLogP2.19
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 17146683
[2-(2-acetylanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643937
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2428699
phenacyl 5-nitrofuran-2-carboxylate
CID 804298

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2619832) is [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QSEHBAOROCOVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-9(18)10-4-2-3-5-11(10)16-13(19)8-23-15(20)12-6-7-14(24-12)17(21)22/h2-7H,8H2,1H3,(H,16,19).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).