2-pent-3-ynyliminoimidazolidine-4,5-dione

C8H9N3O2 — CID 136966518

IUPAC2-pent-3-ynyliminoimidazolidine-4,5-dione
SMILESCC#CCCN=C1NC(=O)C(=O)N1
InChIInChI=1S/C8H9N3O2/c1-2-3-4-5-9-8-10-6(12)7(13)11-8/h4-5H2,1H3,(H2,9,10,11,12,13)
InChIKeyBTLZIRGSDIWYSQ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.00
Rot. Bonds2

About 2-pent-3-ynyliminoimidazolidine-4,5-dione

2-pent-3-ynyliminoimidazolidine-4,5-dione (PubChem CID 136966518) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-pent-3-ynyliminoimidazolidine-4,5-dione.

Molecular Properties

Compound Name2-pent-3-ynyliminoimidazolidine-4,5-dione
PubChem CID136966518
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-pent-3-ynyliminoimidazolidine-4,5-dione
SMILESCC#CCCN=C1NC(=O)C(=O)N1
InChIInChI=1S/C8H9N3O2/c1-2-3-4-5-9-8-10-6(12)7(13)11-8/h4-5H2,1H3,(H2,9,10,11,12,13)
InChIKeyBTLZIRGSDIWYSQ-UHFFFAOYSA-N
XLogP-1.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynyliminoimidazolidine-4,5-dione?
The IUPAC name of 2-pent-3-ynyliminoimidazolidine-4,5-dione (CID 136966518) is 2-pent-3-ynyliminoimidazolidine-4,5-dione.
What is the SMILES notation for 2-pent-3-ynyliminoimidazolidine-4,5-dione?
The canonical SMILES for 2-pent-3-ynyliminoimidazolidine-4,5-dione is CC#CCCN=C1NC(=O)C(=O)N1.
What is the InChIKey of 2-pent-3-ynyliminoimidazolidine-4,5-dione?
The InChIKey is BTLZIRGSDIWYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-3-4-5-9-8-10-6(12)7(13)11-8/h4-5H2,1H3,(H2,9,10,11,12,13).
What are the key properties of 2-pent-3-ynyliminoimidazolidine-4,5-dione?
2-pent-3-ynyliminoimidazolidine-4,5-dione has a molecular weight of 179.18 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynyliminoimidazolidine-4,5-dione is sourced from PubChem (CID 136966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).