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

C19H22IN5O8 — CID 54605264

IUPAC3-[(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
SMILESO=C1OC(C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1.[I-]
InChIInChI=1S/C19H22N5O8.HI/c25-19-21(20-10-14-4-6-17(30-14)22(26)27)11-16(32-19)13-24(8-2-1-3-9-24)12-15-5-7-18(31-15)23(28)29;/h4-7,10,16H,1-3,8-9,11-13H2;1H/q+1;/p-1/b20-10+;
InChIKeyORHAWFHAIBRYBP-XZISABOOSA-M
MW575.32 g/mol
LogP0.05
Rot. Bonds8

About 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

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 (PubChem CID 54605264) has the molecular formula C19H22IN5O8 and a molecular weight of 575.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID54605264
Molecular FormulaC19H22IN5O8
Molecular Weight575.32 g/mol
Exact Mass575.05
IUPAC Name3-[(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
SMILESO=C1OC(C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1.[I-]
InChIInChI=1S/C19H22N5O8.HI/c25-19-21(20-10-14-4-6-17(30-14)22(26)27)11-16(32-19)13-24(8-2-1-3-9-24)12-15-5-7-18(31-15)23(28)29;/h4-7,10,16H,1-3,8-9,11-13H2;1H/q+1;/p-1/b20-10+;
InChIKeyORHAWFHAIBRYBP-XZISABOOSA-M
XLogP0.05
TPSA154.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.32
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 129318862
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
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 54609514
5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 24848395
(5S)-5-(morpholin-4-ylmethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 6321391
(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
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
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1.[I-].
What is the InChIKey of 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?
The InChIKey is ORHAWFHAIBRYBP-XZISABOOSA-M. The full InChI is InChI=1S/C19H22N5O8.HI/c25-19-21(20-10-14-4-6-17(30-14)22(26)27)11-16(32-19)13-24(8-2-1-3-9-24)12-15-5-7-18(31-15)23(28)29;/h4-7,10,16H,1-3,8-9,11-13H2;1H/q+1;/p-1/b20-10+;.
What are the key properties of 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?
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 has a molecular weight of 575.32 g/mol, XLogP of 0.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).