5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

C13H17N4O6+ — CID 24848395

IUPAC5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1OC(C[NH+]2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/p+1
InChIKeyYVQVOQKFMFRVGR-UHFFFAOYSA-O
MW325.30 g/mol
LogP-0.74
Rot. Bonds5

About 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (PubChem CID 24848395) has the molecular formula C13H17N4O6+ and a molecular weight of 325.30 g/mol. Its IUPAC name is 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
PubChem CID24848395
Molecular FormulaC13H17N4O6+
Molecular Weight325.30 g/mol
Exact Mass325.11
IUPAC Name5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1OC(C[NH+]2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/p+1
InChIKeyYVQVOQKFMFRVGR-UHFFFAOYSA-O
XLogP-0.74
TPSA111.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (CID 24848395) is 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is O=C1OC(C[NH+]2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The InChIKey is YVQVOQKFMFRVGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/p+1.
What are the key properties of 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one has a molecular weight of 325.30 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24848395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).