2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one

C18H23N3O — CID 70419916

IUPAC2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)/C(=N/c2cnccn2)C=CC1=O
InChIInChI=1S/C18H23N3O/c1-17(2,3)15-12(21-14-11-19-9-10-20-14)7-8-13(22)16(15)18(4,5)6/h7-11H,1-6H3/b21-12+
InChIKeyHIQWUVPVYFQCAI-CIAFOILYSA-N
MW297.40 g/mol
LogP4.08
Rot. Bonds1

About 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one

2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one (PubChem CID 70419916) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
PubChem CID70419916
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)/C(=N/c2cnccn2)C=CC1=O
InChIInChI=1S/C18H23N3O/c1-17(2,3)15-12(21-14-11-19-9-10-20-14)7-8-13(22)16(15)18(4,5)6/h7-11H,1-6H3/b21-12+
InChIKeyHIQWUVPVYFQCAI-CIAFOILYSA-N
XLogP4.08
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one (CID 70419916) is 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=C(C(C)(C)C)/C(=N/c2cnccn2)C=CC1=O.
What is the InChIKey of 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The InChIKey is HIQWUVPVYFQCAI-CIAFOILYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-17(2,3)15-12(21-14-11-19-9-10-20-14)7-8-13(22)16(15)18(4,5)6/h7-11H,1-6H3/b21-12+.
What are the key properties of 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one has a molecular weight of 297.40 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70419916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).