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

C15H16ClNO2 — CID 567070

IUPAC5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C15H16ClNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-
InChIKeyONXLNBUPOIEEBW-LCYFTJDESA-N
MW277.75 g/mol
LogP2.80
Rot. Bonds2

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

5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione (PubChem CID 567070) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
PubChem CID567070
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C15H16ClNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-
InChIKeyONXLNBUPOIEEBW-LCYFTJDESA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.80
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-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione (CID 567070) is 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione is CN(C)C=C1C(=O)CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The InChIKey is ONXLNBUPOIEEBW-LCYFTJDESA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-.
What are the key properties of 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione has a molecular weight of 277.75 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 567070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).