1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione

C13H12N2O2 — CID 164857588

IUPAC1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESC#Cc1ccc(CN2CC(=O)NC2=O)cc1C
InChIInChI=1S/C13H12N2O2/c1-3-11-5-4-10(6-9(11)2)7-15-8-12(16)14-13(15)17/h1,4-6H,7-8H2,2H3,(H,14,16,17)
InChIKeyNSEWFKYPBAVSSW-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.03
Rot. Bonds2

About 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione

1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 164857588) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID164857588
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESC#Cc1ccc(CN2CC(=O)NC2=O)cc1C
InChIInChI=1S/C13H12N2O2/c1-3-11-5-4-10(6-9(11)2)7-15-8-12(16)14-13(15)17/h1,4-6H,7-8H2,2H3,(H,14,16,17)
InChIKeyNSEWFKYPBAVSSW-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 164857588) is 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione is C#Cc1ccc(CN2CC(=O)NC2=O)cc1C.
What is the InChIKey of 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is NSEWFKYPBAVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-11-5-4-10(6-9(11)2)7-15-8-12(16)14-13(15)17/h1,4-6H,7-8H2,2H3,(H,14,16,17).
What are the key properties of 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione?
1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 228.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynyl-3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 164857588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).