2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one

C14H21NO — CID 12561859

IUPAC2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15H,1-6H3
InChIKeyXYZORCLRNFZXRL-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.53
Rot. Bonds

About 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 12561859) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one
PubChem CID12561859
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15H,1-6H3
InChIKeyXYZORCLRNFZXRL-UHFFFAOYSA-N
XLogP3.53
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one (CID 12561859) is 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one is [H]N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is XYZORCLRNFZXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.53, 0 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-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12561859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).