5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione

C13H15N3O5 — CID 973553

IUPAC5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O5/c1-13(2)11(17)15(12(18)14-13)7-8-21-10-5-3-9(4-6-10)16(19)20/h3-6H,7-8H2,1-2H3,(H,14,18)
InChIKeySCLOXJGUVQXENT-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.30
Rot. Bonds5

About 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione (PubChem CID 973553) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione
PubChem CID973553
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O5/c1-13(2)11(17)15(12(18)14-13)7-8-21-10-5-3-9(4-6-10)16(19)20/h3-6H,7-8H2,1-2H3,(H,14,18)
InChIKeySCLOXJGUVQXENT-UHFFFAOYSA-N
XLogP1.30
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione (CID 973553) is 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione?
The InChIKey is SCLOXJGUVQXENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-13(2)11(17)15(12(18)14-13)7-8-21-10-5-3-9(4-6-10)16(19)20/h3-6H,7-8H2,1-2H3,(H,14,18).
What are the key properties of 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione has a molecular weight of 293.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(4-nitrophenoxy)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 973553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).