3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

C16H17N3O3 — CID 127346778

IUPAC3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CC(=O)N2C3CCC2c2ccccc23)C1=O
InChIInChI=1S/C16H17N3O3/c1-17-8-14(20)18(16(17)22)9-15(21)19-12-6-7-13(19)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3
InChIKeyPSEJHLCXCHYCDN-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.30
Rot. Bonds2

About 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione (PubChem CID 127346778) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
PubChem CID127346778
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CC(=O)N2C3CCC2c2ccccc23)C1=O
InChIInChI=1S/C16H17N3O3/c1-17-8-14(20)18(16(17)22)9-15(21)19-12-6-7-13(19)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3
InChIKeyPSEJHLCXCHYCDN-UHFFFAOYSA-N
XLogP1.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione (CID 127346778) is 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(CC(=O)N2C3CCC2c2ccccc23)C1=O.
What is the InChIKey of 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is PSEJHLCXCHYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-17-8-14(20)18(16(17)22)9-15(21)19-12-6-7-13(19)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 299.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 127346778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).