5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride

C12H16ClN3O5 — CID 54609514

IUPAC5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
SMILESCCCCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1.Cl
InChIInChI=1S/C12H15N3O5.ClH/c1-2-3-4-10-8-14(12(16)20-10)13-7-9-5-6-11(19-9)15(17)18;/h5-7,10H,2-4,8H2,1H3;1H/b13-7+;
InChIKeyNGTRSFNIHCJTIG-FTPOTTDRSA-N
MW317.73 g/mol
LogP2.95
Rot. Bonds6

About 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride

5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 54609514) has the molecular formula C12H16ClN3O5 and a molecular weight of 317.73 g/mol. Its IUPAC name is 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID54609514
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Name5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
SMILESCCCCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1.Cl
InChIInChI=1S/C12H15N3O5.ClH/c1-2-3-4-10-8-14(12(16)20-10)13-7-9-5-6-11(19-9)15(17)18;/h5-7,10H,2-4,8H2,1H3;1H/b13-7+;
InChIKeyNGTRSFNIHCJTIG-FTPOTTDRSA-N
XLogP2.95
TPSA98.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 71604426
(5S)-5-(morpholin-4-ylmethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 6321391
[3-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-1,3-oxazolidin-5-yl]methyl formate
CID 154105430
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 129318862
5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 24848395
(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
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
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione
CID 134102413
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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride (CID 54609514) is 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride is CCCCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1.Cl.
What is the InChIKey of 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is NGTRSFNIHCJTIG-FTPOTTDRSA-N. The full InChI is InChI=1S/C12H15N3O5.ClH/c1-2-3-4-10-8-14(12(16)20-10)13-7-9-5-6-11(19-9)15(17)18;/h5-7,10H,2-4,8H2,1H3;1H/b13-7+;.
What are the key properties of 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride?
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 317.73 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 54609514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).