2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

C17H19Cl2NO2 — CID 146438166

IUPAC2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)/N=C/C1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIInChI=1S/C17H19Cl2NO2/c1-17(2,3)20-9-11-14(21)7-10(8-15(11)22)16-12(18)5-4-6-13(16)19/h4-6,9-10,21H,7-8H2,1-3H3/b20-9+
InChIKeyRJFULJSYSKEUAG-AWQFTUOYSA-N
MW340.25 g/mol
LogP5.12
Rot. Bonds2

About 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 146438166) has the molecular formula C17H19Cl2NO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID146438166
Molecular FormulaC17H19Cl2NO2
Molecular Weight340.25 g/mol
Exact Mass339.08
IUPAC Name2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)/N=C/C1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIInChI=1S/C17H19Cl2NO2/c1-17(2,3)20-9-11-14(21)7-10(8-15(11)22)16-12(18)5-4-6-13(16)19/h4-6,9-10,21H,7-8H2,1-3H3/b20-9+
InChIKeyRJFULJSYSKEUAG-AWQFTUOYSA-N
XLogP5.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.25
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 146438166) is 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is CC(C)(C)/N=C/C1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O.
What is the InChIKey of 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is RJFULJSYSKEUAG-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO2/c1-17(2,3)20-9-11-14(21)7-10(8-15(11)22)16-12(18)5-4-6-13(16)19/h4-6,9-10,21H,7-8H2,1-3H3/b20-9+.
What are the key properties of 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 340.25 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146438166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).