1-[(3S)-heptan-3-yl]pyrrole-2,5-dione

C11H17NO2 — CID 51387267

IUPAC1-[(3S)-heptan-3-yl]pyrrole-2,5-dione
SMILESCCCC[C@H](CC)N1C(=O)C=CC1=O
InChIInChI=1S/C11H17NO2/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14/h7-9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXNRFPUCEBORPCF-VIFPVBQESA-N
MW195.26 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione

1-[(3S)-heptan-3-yl]pyrrole-2,5-dione (PubChem CID 51387267) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-heptan-3-yl]pyrrole-2,5-dione
PubChem CID51387267
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[(3S)-heptan-3-yl]pyrrole-2,5-dione
SMILESCCCC[C@H](CC)N1C(=O)C=CC1=O
InChIInChI=1S/C11H17NO2/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14/h7-9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXNRFPUCEBORPCF-VIFPVBQESA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione (CID 51387267) is 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione is CCCC[C@H](CC)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione?
The InChIKey is XNRFPUCEBORPCF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14/h7-9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione?
1-[(3S)-heptan-3-yl]pyrrole-2,5-dione has a molecular weight of 195.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-heptan-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 51387267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).