2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

C14H15N7O8 — CID 174828543

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C8H6N4O5.C6H9N3O3/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3H,4H2,(H,10,13,14);4,10H,2-3H2,1H3/b9-3+;
InChIKeyGMMKLZIFHCOADX-JSGFVSQVSA-N
MW409.32 g/mol
LogP0.17
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione (PubChem CID 174828543) has the molecular formula C14H15N7O8 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
PubChem CID174828543
Molecular FormulaC14H15N7O8
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C8H6N4O5.C6H9N3O3/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3H,4H2,(H,10,13,14);4,10H,2-3H2,1H3/b9-3+;
InChIKeyGMMKLZIFHCOADX-JSGFVSQVSA-N
XLogP0.17
TPSA199.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

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
[5-[(E)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]furan-2-yl]-hydroxy-oxoazanium
CID 157046616
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
3-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 154206915
1-[(E)-[(Z)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione
CID 6870645
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
3-(hydroxymethyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6436103
1-[(5-pyrimidin-2-ylfuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 175428899

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione (CID 174828543) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione is Cc1ncc([N+](=O)[O-])n1CCO.O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The InChIKey is GMMKLZIFHCOADX-JSGFVSQVSA-N. The full InChI is InChI=1S/C8H6N4O5.C6H9N3O3/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3H,4H2,(H,10,13,14);4,10H,2-3H2,1H3/b9-3+;.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione has a molecular weight of 409.32 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione is sourced from PubChem (CID 174828543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).