2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one

C10H13NO — CID 54009764

IUPAC2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(CC)=C1CC
InChIInChI=1S/C10H13NO/c1-3-7-8(4-2)10(12)6-5-9(7)11/h5-6,11H,3-4H2,1-2H3/b11-9+
InChIKeyKRMAUOVXGLCEJY-PKNBQFBNSA-N
MW163.22 g/mol
LogP2.26
Rot. Bonds2

About 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one

2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 54009764) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one
PubChem CID54009764
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(CC)=C1CC
InChIInChI=1S/C10H13NO/c1-3-7-8(4-2)10(12)6-5-9(7)11/h5-6,11H,3-4H2,1-2H3/b11-9+
InChIKeyKRMAUOVXGLCEJY-PKNBQFBNSA-N
XLogP2.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one (CID 54009764) is 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C(CC)=C1CC.
What is the InChIKey of 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is KRMAUOVXGLCEJY-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-7-8(4-2)10(12)6-5-9(7)11/h5-6,11H,3-4H2,1-2H3/b11-9+.
What are the key properties of 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one?
2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 54009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).