1-pent-1-ynylpyrrole-2,5-dione

C9H9NO2 — CID 66671233

IUPAC1-pent-1-ynylpyrrole-2,5-dione
SMILESCCCC#CN1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6H,2-3H2,1H3
InChIKeyIEHIMDKKSBGLBQ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.67
Rot. Bonds1

About 1-pent-1-ynylpyrrole-2,5-dione

1-pent-1-ynylpyrrole-2,5-dione (PubChem CID 66671233) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-pent-1-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-pent-1-ynylpyrrole-2,5-dione
PubChem CID66671233
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-pent-1-ynylpyrrole-2,5-dione
SMILESCCCC#CN1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6H,2-3H2,1H3
InChIKeyIEHIMDKKSBGLBQ-UHFFFAOYSA-N
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pent-1-ynylpyrrole-2,5-dione?
The IUPAC name of 1-pent-1-ynylpyrrole-2,5-dione (CID 66671233) is 1-pent-1-ynylpyrrole-2,5-dione.
What is the SMILES notation for 1-pent-1-ynylpyrrole-2,5-dione?
The canonical SMILES for 1-pent-1-ynylpyrrole-2,5-dione is CCCC#CN1C(=O)C=CC1=O.
What is the InChIKey of 1-pent-1-ynylpyrrole-2,5-dione?
The InChIKey is IEHIMDKKSBGLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6H,2-3H2,1H3.
What are the key properties of 1-pent-1-ynylpyrrole-2,5-dione?
1-pent-1-ynylpyrrole-2,5-dione has a molecular weight of 163.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-ynylpyrrole-2,5-dione is sourced from PubChem (CID 66671233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).