2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

C13H19NO2 — CID 58933420

IUPAC2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=C(C(C)C)C(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C13H19NO2/c1-7(2)9-6-10(15)12(14-5)11(8(3)4)13(9)16/h6-8,14H,1-5H3
InChIKeyIGUQKRLVQLTDOA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.85
Rot. Bonds3

About 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 58933420) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID58933420
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=C(C(C)C)C(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C13H19NO2/c1-7(2)9-6-10(15)12(14-5)11(8(3)4)13(9)16/h6-8,14H,1-5H3
InChIKeyIGUQKRLVQLTDOA-UHFFFAOYSA-N
XLogP1.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.85
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-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 58933420) is 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is CNC1=C(C(C)C)C(=O)C(C(C)C)=CC1=O.
What is the InChIKey of 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IGUQKRLVQLTDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-7(2)9-6-10(15)12(14-5)11(8(3)4)13(9)16/h6-8,14H,1-5H3.
What are the key properties of 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 221.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58933420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).