(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate

C11H12N2O6 — CID 2350527

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N2O6/c14-9(12-5-1-2-6-12)7-18-11(15)8-3-4-10(19-8)13(16)17/h3-4H,1-2,5-7H2
InChIKeyPFUUBAWKXPLBEY-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.97
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate (PubChem CID 2350527) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate
PubChem CID2350527
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N2O6/c14-9(12-5-1-2-6-12)7-18-11(15)8-3-4-10(19-8)13(16)17/h3-4H,1-2,5-7H2
InChIKeyPFUUBAWKXPLBEY-UHFFFAOYSA-N
XLogP0.97
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
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

Methyl 5-nitro-2-furoate
CID 94882
Ethyl 5-nitro-2-furoate
CID 70341
N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 694001
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
(Hexahydro-1H-azepin-1-yl)(5-nitro-2-furanyl)methanone
CID 2435526
(3-Methylpiperidin-1-yl)-(5-nitrofuran-2-yl)methanone
CID 2843374
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
5-Nitrofurfuryl acetate
CID 79412
Morpholine, 4-(5-nitro-2-furoyl)-
CID 2796391

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate (CID 2350527) is (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate is O=C(OCC(=O)N1CCCC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate?
The InChIKey is PFUUBAWKXPLBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-9(12-5-1-2-6-12)7-18-11(15)8-3-4-10(19-8)13(16)17/h3-4H,1-2,5-7H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2350527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).