3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride

C13H17ClN4O7 — CID 129318862

IUPAC3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC(C[N+]2([O-])CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N4O7.ClH/c18-13-15(14-7-10-1-2-12(23-10)16(19)20)8-11(24-13)9-17(21)3-5-22-6-4-17;/h1-2,7,11H,3-6,8-9H2;1H
InChIKeyIBMBHGROFDBUQU-UHFFFAOYSA-N
MW376.75 g/mol
LogP1.11
Rot. Bonds5

About 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride

3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 129318862) has the molecular formula C13H17ClN4O7 and a molecular weight of 376.75 g/mol. Its IUPAC name is 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID129318862
Molecular FormulaC13H17ClN4O7
Molecular Weight376.75 g/mol
Exact Mass376.08
IUPAC Name3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC(C[N+]2([O-])CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N4O7.ClH/c18-13-15(14-7-10-1-2-12(23-10)16(19)20)8-11(24-13)9-17(21)3-5-22-6-4-17;/h1-2,7,11H,3-6,8-9H2;1H
InChIKeyIBMBHGROFDBUQU-UHFFFAOYSA-N
XLogP1.11
TPSA130.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(morpholin-4-ylmethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 6321391
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-[[1-[(5-nitrofuran-2-yl)methyl]piperidin-1-ium-1-yl]methyl]-1,3-oxazolidin-2-one iodide
CID 54605264
5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 24848395
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 54609514
5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 71604426
[3-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-1,3-oxazolidin-5-yl]methyl formate
CID 154105430
3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]-1,3-oxazolidin-2-one
CID 132936162
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 94908988
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
3-(hydroxymethyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6436103

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride (CID 129318862) is 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.O=C1OC(C[N+]2([O-])CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is IBMBHGROFDBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7.ClH/c18-13-15(14-7-10-1-2-12(23-10)16(19)20)8-11(24-13)9-17(21)3-5-22-6-4-17;/h1-2,7,11H,3-6,8-9H2;1H.
What are the key properties of 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride?
3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 376.75 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 129318862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).