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

C15H19N3O5 — CID 2216136

IUPAC5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCCOc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H19N3O5/c1-15(2)13(19)17(14(20)16-15)9-5-6-10-23-12-8-4-3-7-11(12)18(21)22/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,20)
InChIKeyDCJGYPRKHXZWMI-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.08
Rot. Bonds7

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

5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione (PubChem CID 2216136) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione
PubChem CID2216136
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCCOc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H19N3O5/c1-15(2)13(19)17(14(20)16-15)9-5-6-10-23-12-8-4-3-7-11(12)18(21)22/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,20)
InChIKeyDCJGYPRKHXZWMI-UHFFFAOYSA-N
XLogP2.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione (CID 2216136) is 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCCOc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The InChIKey is DCJGYPRKHXZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-15(2)13(19)17(14(20)16-15)9-5-6-10-23-12-8-4-3-7-11(12)18(21)22/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,20).
What are the key properties of 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione has a molecular weight of 321.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-(2-nitrophenoxy)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2216136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).