5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione

C17H19NO2 — CID 3637239

IUPAC5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1
InChIInChI=1S/C17H19NO2/c19-16-10-14(13-6-2-1-3-7-13)11-17(20)15(16)12-18-8-4-5-9-18/h1-3,6-7,12,14H,4-5,8-11H2/b15-12-
InChIKeyYTOGCBFPCXVRKJ-QINSGFPZSA-N
MW269.34 g/mol
LogP2.68
Rot. Bonds2

About 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione

5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione (PubChem CID 3637239) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione
PubChem CID3637239
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1
InChIInChI=1S/C17H19NO2/c19-16-10-14(13-6-2-1-3-7-13)11-17(20)15(16)12-18-8-4-5-9-18/h1-3,6-7,12,14H,4-5,8-11H2/b15-12-
InChIKeyYTOGCBFPCXVRKJ-QINSGFPZSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione (CID 3637239) is 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione is O=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1.
What is the InChIKey of 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione?
The InChIKey is YTOGCBFPCXVRKJ-QINSGFPZSA-N. The full InChI is InChI=1S/C17H19NO2/c19-16-10-14(13-6-2-1-3-7-13)11-17(20)15(16)12-18-8-4-5-9-18/h1-3,6-7,12,14H,4-5,8-11H2/b15-12-.
What are the key properties of 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione?
5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 3637239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).