2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H18N2O3 — CID 111476374

IUPAC2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(C(O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-10-4-6-11(7-5-10)13(18)9-17-14(19)12-3-2-8-16(12)15(17)20/h4-7,12-13,18H,2-3,8-9H2,1H3
InChIKeyVYBWVHVWXJSSLZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.46
Rot. Bonds3

About 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 111476374) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID111476374
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(C(O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-10-4-6-11(7-5-10)13(18)9-17-14(19)12-3-2-8-16(12)15(17)20/h4-7,12-13,18H,2-3,8-9H2,1H3
InChIKeyVYBWVHVWXJSSLZ-UHFFFAOYSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 111476374) is 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1ccc(C(O)CN2C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is VYBWVHVWXJSSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-4-6-11(7-5-10)13(18)9-17-14(19)12-3-2-8-16(12)15(17)20/h4-7,12-13,18H,2-3,8-9H2,1H3.
What are the key properties of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 111476374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).