2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one

C20H21NO2 — CID 135526121

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C20H21NO2/c1-20(2)11-16(21)19(18(23)12-20)17(22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,21-22H,10-12H2,1-2H3/b19-17?,21-16+
InChIKeyGWYJMFLDHLQTQW-RWGRRXIQSA-N
MW307.39 g/mol
LogP4.60
Rot. Bonds2

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135526121) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
PubChem CID135526121
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C20H21NO2/c1-20(2)11-16(21)19(18(23)12-20)17(22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,21-22H,10-12H2,1-2H3/b19-17?,21-16+
InChIKeyGWYJMFLDHLQTQW-RWGRRXIQSA-N
XLogP4.60
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-(4-fluorophenyl)-1-hydroxyethylidene]-3-imino-5,5-dimethylcyclohexan-1-one
CID 145971632
2-[2-(4-Fluorophenyl)-1-hydroxyethylidene]-3-imino-5,5-dimethylcyclohexan-1-one
CID 172033627
2-(1-Hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
CID 91390035
5-(2,4-Dimethylnaphth-1-yl)-2-[1-(ethoxyimino)butyl]-3-hydroxycyclohex-2-en-1-one
CID 136016126
3-hydroxy-2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one
CID 136017928
3-hydroxy-2-[4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]phenyl]cyclopent-2-en-1-one
CID 136017932
3-hydroxy-2-[4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]phenyl]cyclohex-2-en-1-one
CID 136017933
3-hydroxy-2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one
CID 136017939
3-Hydroxy-1-iminoanthracen-2-one
CID 136047548
5-(1,4-Dimethylnaphth-2-yl)-2-[1-(ethoxyimino)butyl]-3-hydroxycyclohex-2-en-1-one
CID 136109317
2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(2,3,4-trimethylnaphthalen-1-yl)cyclohex-2-en-1-one
CID 136174700
5-(2,4-dimethylnaphthalen-1-yl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 136440875

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one (CID 135526121) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one is [H]/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is GWYJMFLDHLQTQW-RWGRRXIQSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2)11-16(21)19(18(23)12-20)17(22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,21-22H,10-12H2,1-2H3/b19-17?,21-16+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).