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

C14H21NO2 — CID 101247272

IUPAC2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H21NO2/c1-5-6-7-15-11-9-12(16)10(8-13(11)17)14(2,3)4/h8-9,15H,5-7H2,1-4H3
InChIKeyPLFWURCNLBGUPS-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.38
Rot. Bonds4

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

2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 101247272) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID101247272
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H21NO2/c1-5-6-7-15-11-9-12(16)10(8-13(11)17)14(2,3)4/h8-9,15H,5-7H2,1-4H3
InChIKeyPLFWURCNLBGUPS-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(butylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione (CID 101247272) is 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione is CCCCNC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PLFWURCNLBGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-6-7-15-11-9-12(16)10(8-13(11)17)14(2,3)4/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101247272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).