2-(diethylamino)cyclohexa-2,5-diene-1,4-dione

C10H13NO2 — CID 15209872

IUPAC2-(diethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H13NO2/c1-3-11(4-2)9-7-8(12)5-6-10(9)13/h5-7H,3-4H2,1-2H3
InChIKeyLDMWOGGJAHUKPV-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.92
Rot. Bonds3

About 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione

2-(diethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15209872) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(diethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID15209872
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(diethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H13NO2/c1-3-11(4-2)9-7-8(12)5-6-10(9)13/h5-7H,3-4H2,1-2H3
InChIKeyLDMWOGGJAHUKPV-UHFFFAOYSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione 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 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione (CID 15209872) is 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione is CCN(CC)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LDMWOGGJAHUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-11(4-2)9-7-8(12)5-6-10(9)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione?
2-(diethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 179.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15209872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).