3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione

C10H13NO2 — CID 70627489

IUPAC3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=CC(=O)C(CC)=C(N)C1=O
InChIInChI=1S/C10H13NO2/c1-3-6-5-8(12)7(4-2)9(11)10(6)13/h5H,3-4,11H2,1-2H3
InChIKeyGQJUKBNSWPIXAV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.10
Rot. Bonds2

About 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione

3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70627489) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione
PubChem CID70627489
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=CC(=O)C(CC)=C(N)C1=O
InChIInChI=1S/C10H13NO2/c1-3-6-5-8(12)7(4-2)9(11)10(6)13/h5H,3-4,11H2,1-2H3
InChIKeyGQJUKBNSWPIXAV-UHFFFAOYSA-N
XLogP1.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione (CID 70627489) is 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione is CCC1=CC(=O)C(CC)=C(N)C1=O.
What is the InChIKey of 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GQJUKBNSWPIXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-6-5-8(12)7(4-2)9(11)10(6)13/h5H,3-4,11H2,1-2H3.
What are the key properties of 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione?
3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 179.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70627489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).