[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C11H12N2O8S — CID 4543344

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O8S/c14-9(12-7-3-4-22(18,19)6-7)5-20-11(15)8-1-2-10(21-8)13(16)17/h1-2,7H,3-6H2,(H,12,14)
InChIKeyHSJCIUDXLNMNBA-UHFFFAOYSA-N
MW332.29 g/mol
LogP-0.35
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 4543344) has the molecular formula C11H12N2O8S and a molecular weight of 332.29 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID4543344
Molecular FormulaC11H12N2O8S
Molecular Weight332.29 g/mol
Exact Mass332.03
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O8S/c14-9(12-7-3-4-22(18,19)6-7)5-20-11(15)8-1-2-10(21-8)13(16)17/h1-2,7H,3-6H2,(H,12,14)
InChIKeyHSJCIUDXLNMNBA-UHFFFAOYSA-N
XLogP-0.35
TPSA145.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-(Cyclopentylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2395291
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3553121
{[(Oxolan-2-yl)methyl]carbamoyl}methyl 5-nitrofuran-2-carboxylate
CID 4341549
ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
CID 53321179
N-[(E)-3-methylsulfonylprop-2-enyl]-5-nitrofuran-2-carboxamide
CID 177654654
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2640247
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate
CID 2350527
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2415701
[2-(Ethylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2430488
[2-(Butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2494627
[2-Oxo-2-(propylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2689894

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 4543344) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is HSJCIUDXLNMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O8S/c14-9(12-7-3-4-22(18,19)6-7)5-20-11(15)8-1-2-10(21-8)13(16)17/h1-2,7H,3-6H2,(H,12,14).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 332.29 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 4543344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).