ethane;3-pentylpyrrole-2,5-dione

C11H19NO2 — CID 68874245

IUPACethane;3-pentylpyrrole-2,5-dione
SMILESCC.CCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2.C2H6/c1-2-3-4-5-7-6-8(11)10-9(7)12;1-2/h6H,2-5H2,1H3,(H,10,11,12);1-2H3
InChIKeyBTJFXNMHYPUEOR-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.18
Rot. Bonds4

About ethane;3-pentylpyrrole-2,5-dione

ethane;3-pentylpyrrole-2,5-dione (PubChem CID 68874245) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethane;3-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;3-pentylpyrrole-2,5-dione
PubChem CID68874245
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethane;3-pentylpyrrole-2,5-dione
SMILESCC.CCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2.C2H6/c1-2-3-4-5-7-6-8(11)10-9(7)12;1-2/h6H,2-5H2,1H3,(H,10,11,12);1-2H3
InChIKeyBTJFXNMHYPUEOR-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;3-pentylpyrrole-2,5-dione?
The IUPAC name of ethane;3-pentylpyrrole-2,5-dione (CID 68874245) is ethane;3-pentylpyrrole-2,5-dione.
What is the SMILES notation for ethane;3-pentylpyrrole-2,5-dione?
The canonical SMILES for ethane;3-pentylpyrrole-2,5-dione is CC.CCCCCC1=CC(=O)NC1=O.
What is the InChIKey of ethane;3-pentylpyrrole-2,5-dione?
The InChIKey is BTJFXNMHYPUEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C2H6/c1-2-3-4-5-7-6-8(11)10-9(7)12;1-2/h6H,2-5H2,1H3,(H,10,11,12);1-2H3.
What are the key properties of ethane;3-pentylpyrrole-2,5-dione?
ethane;3-pentylpyrrole-2,5-dione has a molecular weight of 197.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pentylpyrrole-2,5-dione is sourced from PubChem (CID 68874245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).