5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

C9H14N2O — CID 102583315

IUPAC5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESC=CCC1CCC2CNC(=O)N12
InChIInChI=1S/C9H14N2O/c1-2-3-7-4-5-8-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12)
InChIKeySJNMAUIMAQAMQE-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.12
Rot. Bonds2

About 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 102583315) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID102583315
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESC=CCC1CCC2CNC(=O)N12
InChIInChI=1S/C9H14N2O/c1-2-3-7-4-5-8-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12)
InChIKeySJNMAUIMAQAMQE-UHFFFAOYSA-N
XLogP1.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (CID 102583315) is 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is C=CCC1CCC2CNC(=O)N12.
What is the InChIKey of 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SJNMAUIMAQAMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-7-4-5-8-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12).
What are the key properties of 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 102583315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).