2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one

C11H15NO — CID 658389

IUPAC2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)Nc1cccccc1=O
InChIInChI=1S/C11H15NO/c1-11(2,3)12-9-7-5-4-6-8-10(9)13/h4-8H,1-3H3,(H,12,13)
InChIKeyUVIKPBXFXUDRAR-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.26
Rot. Bonds1

About 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one

2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 658389) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID658389
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)Nc1cccccc1=O
InChIInChI=1S/C11H15NO/c1-11(2,3)12-9-7-5-4-6-8-10(9)13/h4-8H,1-3H3,(H,12,13)
InChIKeyUVIKPBXFXUDRAR-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one (CID 658389) is 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one is CC(C)(C)Nc1cccccc1=O.
What is the InChIKey of 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is UVIKPBXFXUDRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-11(2,3)12-9-7-5-4-6-8-10(9)13/h4-8H,1-3H3,(H,12,13).
What are the key properties of 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one?
2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 658389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).