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

C9H10N2O2 — CID 22164771

IUPAC2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CCN1C(=O)C2CCCN2C1=O
InChIInChI=1S/C9H10N2O2/c1-2-5-11-8(12)7-4-3-6-10(7)9(11)13/h1,7H,3-6H2
InChIKeyRDXIUIADKUTLJJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.05
Rot. Bonds1

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

2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 22164771) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID22164771
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CCN1C(=O)C2CCCN2C1=O
InChIInChI=1S/C9H10N2O2/c1-2-5-11-8(12)7-4-3-6-10(7)9(11)13/h1,7H,3-6H2
InChIKeyRDXIUIADKUTLJJ-UHFFFAOYSA-N
XLogP0.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 22164771) is 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C#CCN1C(=O)C2CCCN2C1=O.
What is the InChIKey of 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is RDXIUIADKUTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-5-11-8(12)7-4-3-6-10(7)9(11)13/h1,7H,3-6H2.
What are the key properties of 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 178.19 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 22164771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).