3-methyl-1-pent-3-ynylpyrrole-2,5-dione

C10H11NO2 — CID 116644373

IUPAC3-methyl-1-pent-3-ynylpyrrole-2,5-dione
SMILESCC#CCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H11NO2/c1-3-4-5-6-11-9(12)7-8(2)10(11)13/h7H,5-6H2,1-2H3
InChIKeyDTUHGRNOMMQAKW-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.71
Rot. Bonds2

About 3-methyl-1-pent-3-ynylpyrrole-2,5-dione

3-methyl-1-pent-3-ynylpyrrole-2,5-dione (PubChem CID 116644373) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-methyl-1-pent-3-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-pent-3-ynylpyrrole-2,5-dione
PubChem CID116644373
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-methyl-1-pent-3-ynylpyrrole-2,5-dione
SMILESCC#CCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H11NO2/c1-3-4-5-6-11-9(12)7-8(2)10(11)13/h7H,5-6H2,1-2H3
InChIKeyDTUHGRNOMMQAKW-UHFFFAOYSA-N
XLogP0.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.71
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 3-methyl-1-pent-3-ynylpyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-pent-3-ynylpyrrole-2,5-dione (CID 116644373) is 3-methyl-1-pent-3-ynylpyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-pent-3-ynylpyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-pent-3-ynylpyrrole-2,5-dione is CC#CCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-pent-3-ynylpyrrole-2,5-dione?
The InChIKey is DTUHGRNOMMQAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-4-5-6-11-9(12)7-8(2)10(11)13/h7H,5-6H2,1-2H3.
What are the key properties of 3-methyl-1-pent-3-ynylpyrrole-2,5-dione?
3-methyl-1-pent-3-ynylpyrrole-2,5-dione has a molecular weight of 177.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pent-3-ynylpyrrole-2,5-dione is sourced from PubChem (CID 116644373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).