1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione

C16H20N4O6 — CID 134102413

IUPAC1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione
SMILESCCCCCCCC(=O)N1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C16H20N4O6/c1-2-3-4-5-6-7-13(21)19-14(22)11-18(16(19)23)17-10-12-8-9-15(26-12)20(24)25/h8-10H,2-7,11H2,1H3/b17-10+
InChIKeyASTZJRUWTUVMTQ-LICLKQGHSA-N
MW364.36 g/mol
LogP2.67
Rot. Bonds9

About 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione

1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione (PubChem CID 134102413) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione
PubChem CID134102413
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione
SMILESCCCCCCCC(=O)N1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C16H20N4O6/c1-2-3-4-5-6-7-13(21)19-14(22)11-18(16(19)23)17-10-12-8-9-15(26-12)20(24)25/h8-10H,2-7,11H2,1H3/b17-10+
InChIKeyASTZJRUWTUVMTQ-LICLKQGHSA-N
XLogP2.67
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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

3-(hydroxymethyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6436103
3-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 154206915
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 54609514
3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 134119051
3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 174806147
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
(E)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]non-2-enamide
CID 24840585
5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 71604426
(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one
CID 11219323
[3-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-1,3-oxazolidin-5-yl]methyl formate
CID 154105430
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione (CID 134102413) is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione is CCCCCCCC(=O)N1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O.
What is the InChIKey of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione?
The InChIKey is ASTZJRUWTUVMTQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-2-3-4-5-6-7-13(21)19-14(22)11-18(16(19)23)17-10-12-8-9-15(26-12)20(24)25/h8-10H,2-7,11H2,1H3/b17-10+.
What are the key properties of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione?
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione has a molecular weight of 364.36 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione is sourced from PubChem (CID 134102413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).