2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione

C16H19NO2 — CID 28886440

IUPAC2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1
InChIInChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)13-8-15(18)14(10-17(2)3)16(19)9-13/h4-7,10,13H,8-9H2,1-3H3/b14-10-
InChIKeyMAIUHSRXGDGTIO-UVTDQMKNSA-N
MW257.33 g/mol
LogP2.46
Rot. Bonds2

About 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione (PubChem CID 28886440) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione
PubChem CID28886440
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1
InChIInChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)13-8-15(18)14(10-17(2)3)16(19)9-13/h4-7,10,13H,8-9H2,1-3H3/b14-10-
InChIKeyMAIUHSRXGDGTIO-UVTDQMKNSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.46
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-(4-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione (CID 28886440) is 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione is Cc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is MAIUHSRXGDGTIO-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)13-8-15(18)14(10-17(2)3)16(19)9-13/h4-7,10,13H,8-9H2,1-3H3/b14-10-.
What are the key properties of 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-(4-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 28886440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).