3-pentyl-1-prop-2-enylpyrrole-2,5-dione

C12H17NO2 — CID 69405058

IUPAC3-pentyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C=C(CCCCC)C1=O
InChIInChI=1S/C12H17NO2/c1-3-5-6-7-10-9-11(14)13(8-4-2)12(10)15/h4,9H,2-3,5-8H2,1H3
InChIKeyCOIJKJACPBLJLG-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.05
Rot. Bonds6

About 3-pentyl-1-prop-2-enylpyrrole-2,5-dione

3-pentyl-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 69405058) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-pentyl-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-pentyl-1-prop-2-enylpyrrole-2,5-dione
PubChem CID69405058
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-pentyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C=C(CCCCC)C1=O
InChIInChI=1S/C12H17NO2/c1-3-5-6-7-10-9-11(14)13(8-4-2)12(10)15/h4,9H,2-3,5-8H2,1H3
InChIKeyCOIJKJACPBLJLG-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-pentyl-1-prop-2-enylpyrrole-2,5-dione (CID 69405058) is 3-pentyl-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-pentyl-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-pentyl-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C=C(CCCCC)C1=O.
What is the InChIKey of 3-pentyl-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is COIJKJACPBLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-5-6-7-10-9-11(14)13(8-4-2)12(10)15/h4,9H,2-3,5-8H2,1H3.
What are the key properties of 3-pentyl-1-prop-2-enylpyrrole-2,5-dione?
3-pentyl-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 207.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 69405058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).