-
1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydronaphthalene
-
ChemBase ID:
798424
-
Molecular Formular:
C14H19NO2
-
Molecular Mass:
233.30616
-
Monoisotopic Mass:
233.14157885
-
SMILES and InChIs
SMILES:
c1cc2c(cc1[N+](=O)[O-])C(CCC2(C)C)(C)C
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI:
InChI=1S/C14H19NO2/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3
InChIKey:
ZABFOFGWNHHHOO-UHFFFAOYSA-N
-
Cite this record
CBID:798424 http://www.chembase.cn/molecule-798424.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydronaphthalene
|
|
|
IUPAC Traditional name
|
1,1,4,4-tetramethyl-6-nitro-2,3-dihydronaphthalene
|
|
|
Synonyms
|
1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydroNaphthalene
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
2
|
H Donor
|
0
|
LogD (pH = 5.5)
|
4.5396166
|
LogD (pH = 7.4)
|
4.5396166
|
Log P
|
4.5396166
|
Molar Refractivity
|
67.9081 cm3
|
Polarizability
|
26.025951 Å3
|
Polar Surface Area
|
43.14 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
|
97%
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent