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

C15H17NO2 — CID 10890110

IUPAC2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H17NO2/c1-16(2)10-13-14(17)8-12(9-15(13)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b13-10-
InChIKeyCLDKBLQYVMASMX-RAXLEYEMSA-N
MW243.31 g/mol
LogP2.15
Rot. Bonds2

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

2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione (PubChem CID 10890110) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
PubChem CID10890110
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H17NO2/c1-16(2)10-13-14(17)8-12(9-15(13)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b13-10-
InChIKeyCLDKBLQYVMASMX-RAXLEYEMSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.15
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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Related Compounds

5-Phenyl-2-(pyrrolidin-1-ylmethylidene)cyclohexane-1,3-dione
CID 3637239
5-(1-Phenylethyl)cyclohexane-1,3-dione
CID 52939951
5-(4-Chlorophenyl)-2-[(dimethylamino)methylene]-1,3-cyclohexanedione
CID 567070
4(1H)-Pyridinone, 1-methyl-3-(1-oxopropyl)-5-[3-(trifluoromethyl)phenyl]-
CID 157858
4(1H)-Pyridinone, 1-methyl-3-(1-oxobutyl)-5-(3-(trifluoromethyl)phenyl)-
CID 157859
1-Methyl-3,5-dibenzyl 4-pyridone
CID 264860
4-(Dimethylamino)-1,1-diphenylbut-3-en-2-one
CID 2806014
2-[(Dimethylamino)methylene]-5-(4-fluorophenyl)-1,3-cyclohexanedione
CID 28742129
3,5-Diacetyl-1,2,6-trimethyl-4-phenyl-1,4-dihydropyridine
CID 13082116
(3E)-4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
CID 5714047
2-Dimethylaminomethylene-5-p-tolyl-cyclohexane-1,3-dione
CID 28886440
5-(2-Bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
CID 146647201

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione (CID 10890110) is 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione is CN(C)C=C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione?
The InChIKey is CLDKBLQYVMASMX-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H17NO2/c1-16(2)10-13-14(17)8-12(9-15(13)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b13-10-.
What are the key properties of 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione has a molecular weight of 243.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 10890110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).