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

C14H21NO2 — CID 23238089

IUPAC2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCN(CCCC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C14H21NO2/c1-3-5-9-15(10-6-4-2)13-11-12(16)7-8-14(13)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyGBHAYNJKRBRQAQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.48
Rot. Bonds7

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

2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 23238089) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID23238089
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCN(CCCC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C14H21NO2/c1-3-5-9-15(10-6-4-2)13-11-12(16)7-8-14(13)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyGBHAYNJKRBRQAQ-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione (CID 23238089) is 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione is CCCCN(CCCC)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GBHAYNJKRBRQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-9-15(10-6-4-2)13-11-12(16)7-8-14(13)17/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione?
2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.33 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23238089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).