4-ethyliminocyclohexa-2,5-dien-1-one

C8H9NO — CID 22749398

IUPAC4-ethyliminocyclohexa-2,5-dien-1-one
SMILESCCN=C1C=CC(=O)C=C1
InChIInChI=1S/C8H9NO/c1-2-9-7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKeyNJYBFWSVVQYXDC-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.14
Rot. Bonds1

About 4-ethyliminocyclohexa-2,5-dien-1-one

4-ethyliminocyclohexa-2,5-dien-1-one (PubChem CID 22749398) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-ethyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-ethyliminocyclohexa-2,5-dien-1-one
PubChem CID22749398
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-ethyliminocyclohexa-2,5-dien-1-one
SMILESCCN=C1C=CC(=O)C=C1
InChIInChI=1S/C8H9NO/c1-2-9-7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKeyNJYBFWSVVQYXDC-UHFFFAOYSA-N
XLogP1.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-ethyliminocyclohexa-2,5-dien-1-one (CID 22749398) is 4-ethyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-ethyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-ethyliminocyclohexa-2,5-dien-1-one is CCN=C1C=CC(=O)C=C1.
What is the InChIKey of 4-ethyliminocyclohexa-2,5-dien-1-one?
The InChIKey is NJYBFWSVVQYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-9-7-3-5-8(10)6-4-7/h3-6H,2H2,1H3.
What are the key properties of 4-ethyliminocyclohexa-2,5-dien-1-one?
4-ethyliminocyclohexa-2,5-dien-1-one has a molecular weight of 135.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22749398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).