[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate

C13H8N2O11 — CID 2406638

IUPAC[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8N2O11/c16-7(5-23-12(17)8-1-3-10(25-8)14(19)20)6-24-13(18)9-2-4-11(26-9)15(21)22/h1-4H,5-6H2
InChIKeyOQFRSRQZEHQERP-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.27
Rot. Bonds8

About [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate

[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate (PubChem CID 2406638) has the molecular formula C13H8N2O11 and a molecular weight of 368.21 g/mol. Its IUPAC name is [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
PubChem CID2406638
Molecular FormulaC13H8N2O11
Molecular Weight368.21 g/mol
Exact Mass368.01
IUPAC Name[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8N2O11/c16-7(5-23-12(17)8-1-3-10(25-8)14(19)20)6-24-13(18)9-2-4-11(26-9)15(21)22/h1-4H,5-6H2
InChIKeyOQFRSRQZEHQERP-UHFFFAOYSA-N
XLogP1.27
TPSA182.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2689889
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970

Frequently Asked Questions

What is the IUPAC name of [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate (CID 2406638) is [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate?
The InChIKey is OQFRSRQZEHQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O11/c16-7(5-23-12(17)8-1-3-10(25-8)14(19)20)6-24-13(18)9-2-4-11(26-9)15(21)22/h1-4H,5-6H2.
What are the key properties of [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate?
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate has a molecular weight of 368.21 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2406638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).