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

C16H21N3O5 — CID 2216374

IUPAC5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione
SMILESCc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-11-10-12(6-7-13(11)19(22)23)24-9-5-4-8-18-14(20)16(2,3)17-15(18)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21)
InChIKeyWYQPKUAXBNHLEP-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.39
Rot. Bonds7

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

5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione (PubChem CID 2216374) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione
PubChem CID2216374
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione
SMILESCc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-11-10-12(6-7-13(11)19(22)23)24-9-5-4-8-18-14(20)16(2,3)17-15(18)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21)
InChIKeyWYQPKUAXBNHLEP-UHFFFAOYSA-N
XLogP2.39
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.39
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-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione (CID 2216374) is 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione is Cc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione?
The InChIKey is WYQPKUAXBNHLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11-10-12(6-7-13(11)19(22)23)24-9-5-4-8-18-14(20)16(2,3)17-15(18)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21).
What are the key properties of 5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[4-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione has a molecular weight of 335.36 g/mol, XLogP of 2.39, 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-(3-methyl-4-nitrophenoxy)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2216374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).