1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione

C13H17NO3 — CID 155715068

IUPAC1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione
SMILESC/C=C/C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO3/c1-2-6-11(15)7-4-3-5-10-14-12(16)8-9-13(14)17/h2,6,8-9H,3-5,7,10H2,1H3/b6-2+
InChIKeyOQGFKGKPXMQZQK-QHHAFSJGSA-N
MW235.28 g/mol
LogP1.62
Rot. Bonds7

About 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione

1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione (PubChem CID 155715068) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione
PubChem CID155715068
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione
SMILESC/C=C/C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO3/c1-2-6-11(15)7-4-3-5-10-14-12(16)8-9-13(14)17/h2,6,8-9H,3-5,7,10H2,1H3/b6-2+
InChIKeyOQGFKGKPXMQZQK-QHHAFSJGSA-N
XLogP1.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione (CID 155715068) is 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione is C/C=C/C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione?
The InChIKey is OQGFKGKPXMQZQK-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-6-11(15)7-4-3-5-10-14-12(16)8-9-13(14)17/h2,6,8-9H,3-5,7,10H2,1H3/b6-2+.
What are the key properties of 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione?
1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione has a molecular weight of 235.28 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 155715068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).