3-hydroxy-4-pentylpyrrole-2,5-dione

C9H13NO3 — CID 67068207

IUPAC3-hydroxy-4-pentylpyrrole-2,5-dione
SMILESCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C9H13NO3/c1-2-3-4-5-6-7(11)9(13)10-8(6)12/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyDXLPVKQWDRGMHS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.04
Rot. Bonds4

About 3-hydroxy-4-pentylpyrrole-2,5-dione

3-hydroxy-4-pentylpyrrole-2,5-dione (PubChem CID 67068207) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-hydroxy-4-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-pentylpyrrole-2,5-dione
PubChem CID67068207
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-hydroxy-4-pentylpyrrole-2,5-dione
SMILESCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C9H13NO3/c1-2-3-4-5-6-7(11)9(13)10-8(6)12/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyDXLPVKQWDRGMHS-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-pentylpyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-pentylpyrrole-2,5-dione (CID 67068207) is 3-hydroxy-4-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-pentylpyrrole-2,5-dione is CCCCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-hydroxy-4-pentylpyrrole-2,5-dione?
The InChIKey is DXLPVKQWDRGMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-4-5-6-7(11)9(13)10-8(6)12/h2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 3-hydroxy-4-pentylpyrrole-2,5-dione?
3-hydroxy-4-pentylpyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-pentylpyrrole-2,5-dione is sourced from PubChem (CID 67068207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).