3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one

C14H21NO — CID 15291331

IUPAC3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C14H21NO/c1-13(2,3)9-7-10(14(4,5)6)12(15)11(16)8-9/h7-8,15H,1-6H3/b15-12-
InChIKeyFMQSIFGQRUNHIU-QINSGFPZSA-N
MW219.33 g/mol
LogP3.53
Rot. Bonds

About 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one

3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one (PubChem CID 15291331) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
PubChem CID15291331
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C14H21NO/c1-13(2,3)9-7-10(14(4,5)6)12(15)11(16)8-9/h7-8,15H,1-6H3/b15-12-
InChIKeyFMQSIFGQRUNHIU-QINSGFPZSA-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one (CID 15291331) is 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is FMQSIFGQRUNHIU-QINSGFPZSA-N. The full InChI is InChI=1S/C14H21NO/c1-13(2,3)9-7-10(14(4,5)6)12(15)11(16)8-9/h7-8,15H,1-6H3/b15-12-.
What are the key properties of 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one?
3,5-ditert-butyl-6-iminocyclohexa-2,4-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 3,5-ditert-butyl-6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15291331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).