3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione

C8H9NO2 — CID 154016364

IUPAC3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCN(C)C1=CC=CC(=O)C1=O
InChIInChI=1S/C8H9NO2/c1-9(2)6-4-3-5-7(10)8(6)11/h3-5H,1-2H3
InChIKeyWPDTVUDPWVZVBC-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.14
Rot. Bonds1

About 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione

3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 154016364) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID154016364
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCN(C)C1=CC=CC(=O)C1=O
InChIInChI=1S/C8H9NO2/c1-9(2)6-4-3-5-7(10)8(6)11/h3-5H,1-2H3
InChIKeyWPDTVUDPWVZVBC-UHFFFAOYSA-N
XLogP0.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione (CID 154016364) is 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione is CN(C)C1=CC=CC(=O)C1=O.
What is the InChIKey of 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is WPDTVUDPWVZVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-9(2)6-4-3-5-7(10)8(6)11/h3-5H,1-2H3.
What are the key properties of 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione?
3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 151.16 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 154016364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).