2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C12H20N2O2 — CID 22268274

IUPAC2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCCCN1C(=O)C2CCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-2-3-4-5-8-14-11(15)10-7-6-9-13(10)12(14)16/h10H,2-9H2,1H3
InChIKeyZBSISGAKDDOJDR-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.99
Rot. Bonds5

About 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 22268274) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID22268274
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCCCN1C(=O)C2CCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-2-3-4-5-8-14-11(15)10-7-6-9-13(10)12(14)16/h10H,2-9H2,1H3
InChIKeyZBSISGAKDDOJDR-UHFFFAOYSA-N
XLogP1.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 22268274) is 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCCCCCN1C(=O)C2CCCN2C1=O.
What is the InChIKey of 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ZBSISGAKDDOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-4-5-8-14-11(15)10-7-6-9-13(10)12(14)16/h10H,2-9H2,1H3.
What are the key properties of 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 224.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 22268274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).