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

C11H15NO2 — CID 127049486

IUPAC2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C11H15NO2/c1-11(2,3)7-5-10(14)8(12-4)6-9(7)13/h5-6,12H,1-4H3
InChIKeyGKLYDRSPSOAWTO-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.21
Rot. Bonds1

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

2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 127049486) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID127049486
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C11H15NO2/c1-11(2,3)7-5-10(14)8(12-4)6-9(7)13/h5-6,12H,1-4H3
InChIKeyGKLYDRSPSOAWTO-UHFFFAOYSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.21
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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Related Compounds

2-Tert-butyl-5-(dipropylamino)benzo-1,4-quinone
CID 775714
2-Tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 101247272
2-Tert-butyl-6-(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 85571680
2-Tert-butyl-6-(methylamino)cyclohexa-2,5-diene-1,4-dione
CID 102483099
2-Tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049899
2-Tert-butyl-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 127050204
2-Methyl-3-(methylamino)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 129931209
2-Tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049487
2-Tert-butyl-5-(octylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049796
5,6-Dimethyl-2-(methylamino)-1,4-benzoquinone
CID 13597178
N-(3,3-dimethyl-6-oxocyclohexen-1-yl)formamide
CID 18320055
4,4-Dimethyl-2-(methylamino)cyclohex-2-en-1-one
CID 18320108

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (CID 127049486) is 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is CNC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GKLYDRSPSOAWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,3)7-5-10(14)8(12-4)6-9(7)13/h5-6,12H,1-4H3.
What are the key properties of 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 193.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127049486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).