3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione

C14H18N2O2 — CID 143445275

IUPAC3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)C1NC(=O)N(CC2=CCC=CC=C2)C1=O
InChIInChI=1S/C14H18N2O2/c1-10(2)12-13(17)16(14(18)15-12)9-11-7-5-3-4-6-8-11/h3-5,7-8,10,12H,6,9H2,1-2H3,(H,15,18)
InChIKeyGCPBHLDAOPVILX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.01
Rot. Bonds3

About 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione

3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 143445275) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID143445275
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)C1NC(=O)N(CC2=CCC=CC=C2)C1=O
InChIInChI=1S/C14H18N2O2/c1-10(2)12-13(17)16(14(18)15-12)9-11-7-5-3-4-6-8-11/h3-5,7-8,10,12H,6,9H2,1-2H3,(H,15,18)
InChIKeyGCPBHLDAOPVILX-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione (CID 143445275) is 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione is CC(C)C1NC(=O)N(CC2=CCC=CC=C2)C1=O.
What is the InChIKey of 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is GCPBHLDAOPVILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)12-13(17)16(14(18)15-12)9-11-7-5-3-4-6-8-11/h3-5,7-8,10,12H,6,9H2,1-2H3,(H,15,18).
What are the key properties of 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione?
3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 143445275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).