2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one

C17H25NO — CID 156640964

IUPAC2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one
SMILES[H]/N=C(\C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H25NO/c1-11(18)8-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h8-10,18H,1-7H3/b18-11+
InChIKeyHELITSJMANTPAH-WOJGMQOQSA-N
MW259.39 g/mol
LogP4.48
Rot. Bonds1

About 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one (PubChem CID 156640964) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one
PubChem CID156640964
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one
SMILES[H]/N=C(\C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H25NO/c1-11(18)8-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h8-10,18H,1-7H3/b18-11+
InChIKeyHELITSJMANTPAH-WOJGMQOQSA-N
XLogP4.48
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one (CID 156640964) is 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one is [H]/N=C(\C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is HELITSJMANTPAH-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H25NO/c1-11(18)8-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h8-10,18H,1-7H3/b18-11+.
What are the key properties of 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-iminopropylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 156640964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).