2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione

C11H17NO2 — CID 67982640

IUPAC2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione
SMILESCCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C11H17NO2/c1-4-8-5-10(13)9(7-12(2)3)11(14)6-8/h7-8H,4-6H2,1-3H3/b9-7-
InChIKeyQYMQOFJAYIEMTI-CLFYSBASSA-N
MW195.26 g/mol
LogP1.39
Rot. Bonds2

About 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione (PubChem CID 67982640) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione
PubChem CID67982640
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione
SMILESCCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C11H17NO2/c1-4-8-5-10(13)9(7-12(2)3)11(14)6-8/h7-8H,4-6H2,1-3H3/b9-7-
InChIKeyQYMQOFJAYIEMTI-CLFYSBASSA-N
XLogP1.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.39
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 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione (CID 67982640) is 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione is CCC1CC(=O)C(=CN(C)C)C(=O)C1.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione?
The InChIKey is QYMQOFJAYIEMTI-CLFYSBASSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8-5-10(13)9(7-12(2)3)11(14)6-8/h7-8H,4-6H2,1-3H3/b9-7-.
What are the key properties of 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione has a molecular weight of 195.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-ethylcyclohexane-1,3-dione is sourced from PubChem (CID 67982640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).