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

C14H21NO2 — CID 59011238

IUPAC2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C(N(C)C)=C(C(C)C)C1=O
InChIInChI=1S/C14H21NO2/c1-8(2)10-7-11(16)13(15(5)6)12(9(3)4)14(10)17/h7-9H,1-6H3
InChIKeyBQKHGJYUKWAKTE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.19
Rot. Bonds3

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

2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 59011238) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID59011238
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C(N(C)C)=C(C(C)C)C1=O
InChIInChI=1S/C14H21NO2/c1-8(2)10-7-11(16)13(15(5)6)12(9(3)4)14(10)17/h7-9H,1-6H3
InChIKeyBQKHGJYUKWAKTE-UHFFFAOYSA-N
XLogP2.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.19
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-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 59011238) is 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)C1=CC(=O)C(N(C)C)=C(C(C)C)C1=O.
What is the InChIKey of 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BQKHGJYUKWAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-8(2)10-7-11(16)13(15(5)6)12(9(3)4)14(10)17/h7-9H,1-6H3.
What are the key properties of 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 59011238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).