-
2,2,6,8-tetramethyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
-
ChemBase ID:
50341
-
Molecular Formular:
C16H19NO
-
Molecular Mass:
241.32816
-
Monoisotopic Mass:
241.14666423
-
SMILES and InChIs
SMILES:
c12c([nH]c3c1cc(cc3C)C)CC(CC2=O)(C)C
Canonical SMILES:
Cc1cc(C)c2c(c1)c1C(=O)CC(Cc1[nH]2)(C)C
InChI:
InChI=1S/C16H19NO/c1-9-5-10(2)15-11(6-9)14-12(17-15)7-16(3,4)8-13(14)18/h5-6,17H,7-8H2,1-4H3
InChIKey:
KTFDIDPZODOUPM-UHFFFAOYSA-N
-
Cite this record
CBID:50341 http://www.chembase.cn/molecule-50341.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2,2,6,8-tetramethyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
|
|
|
IUPAC Traditional name
|
2,2,6,8-tetramethyl-3,9-dihydro-1H-carbazol-4-one
|
|
|
Synonyms
|
2,2,6,8-Tetramethyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.506422
|
H Acceptors
|
1
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.7578893
|
LogD (pH = 7.4)
|
3.757889
|
Log P
|
3.7578893
|
Molar Refractivity
|
74.5508 cm3
|
Polarizability
|
29.493742 Å3
|
Polar Surface Area
|
32.86 Å2
|
Rotatable Bonds
|
0
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
IRRITANT
|
Show
data source
|
|
MSDS Link
|
|
TSCA Listed
|
false
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent