2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione

C12H17NO2 — CID 127049487

IUPAC2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H17NO2/c1-5-13-9-7-10(14)8(6-11(9)15)12(2,3)4/h6-7,13H,5H2,1-4H3
InChIKeyIPUGXZQMJMHTIB-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds2

About 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 127049487) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID127049487
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H17NO2/c1-5-13-9-7-10(14)8(6-11(9)15)12(2,3)4/h6-7,13H,5H2,1-4H3
InChIKeyIPUGXZQMJMHTIB-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
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 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione (CID 127049487) is 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione is CCNC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IPUGXZQMJMHTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-13-9-7-10(14)8(6-11(9)15)12(2,3)4/h6-7,13H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 207.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).