[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H9ClN2O6 — CID 2619970

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O6/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeyQSPWCDGFHKQOMT-UHFFFAOYSA-N
MW324.68 g/mol
LogP2.64
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2619970) has the molecular formula C13H9ClN2O6 and a molecular weight of 324.68 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2619970
Molecular FormulaC13H9ClN2O6
Molecular Weight324.68 g/mol
Exact Mass324.01
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O6/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeyQSPWCDGFHKQOMT-UHFFFAOYSA-N
XLogP2.64
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 52.64
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-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
CID 18280240
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2619970) is [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QSPWCDGFHKQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 324.68 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).