1-prop-2-ynylpyrrole-2,5-dione

C7H5NO2 — CID 10214393

IUPAC1-prop-2-ynylpyrrole-2,5-dione
SMILESC#CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2
InChIKeyOBYJFWVFCFYKNY-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.46
Rot. Bonds1

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

1-prop-2-ynylpyrrole-2,5-dione (PubChem CID 10214393) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-prop-2-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-prop-2-ynylpyrrole-2,5-dione
PubChem CID10214393
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name1-prop-2-ynylpyrrole-2,5-dione
SMILESC#CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2
InChIKeyOBYJFWVFCFYKNY-UHFFFAOYSA-N
XLogP-0.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.46
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-prop-2-ynylpyrrole-2,5-dione?
The IUPAC name of 1-prop-2-ynylpyrrole-2,5-dione (CID 10214393) is 1-prop-2-ynylpyrrole-2,5-dione.
What is the SMILES notation for 1-prop-2-ynylpyrrole-2,5-dione?
The canonical SMILES for 1-prop-2-ynylpyrrole-2,5-dione is C#CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-prop-2-ynylpyrrole-2,5-dione?
The InChIKey is OBYJFWVFCFYKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2.
What are the key properties of 1-prop-2-ynylpyrrole-2,5-dione?
1-prop-2-ynylpyrrole-2,5-dione has a molecular weight of 135.12 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrrole-2,5-dione is sourced from PubChem (CID 10214393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).