4-tert-butyliminocyclohexa-2,5-dien-1-one

C10H13NO — CID 130028548

IUPAC4-tert-butyliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H13NO/c1-10(2,3)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyQWILIUNDRAATDC-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.92
Rot. Bonds

About 4-tert-butyliminocyclohexa-2,5-dien-1-one

4-tert-butyliminocyclohexa-2,5-dien-1-one (PubChem CID 130028548) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-tert-butyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butyliminocyclohexa-2,5-dien-1-one
PubChem CID130028548
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-tert-butyliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H13NO/c1-10(2,3)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyQWILIUNDRAATDC-UHFFFAOYSA-N
XLogP1.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 4-tert-butyliminocyclohexa-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 4-tert-butyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butyliminocyclohexa-2,5-dien-1-one (CID 130028548) is 4-tert-butyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butyliminocyclohexa-2,5-dien-1-one is CC(C)(C)N=C1C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butyliminocyclohexa-2,5-dien-1-one?
The InChIKey is QWILIUNDRAATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(2,3)11-8-4-6-9(12)7-5-8/h4-7H,1-3H3.
What are the key properties of 4-tert-butyliminocyclohexa-2,5-dien-1-one?
4-tert-butyliminocyclohexa-2,5-dien-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 130028548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).