(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one

C14H17BrO — CID 124565300

IUPAC(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)[C@H]1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C14H17BrO/c1-14(2,3)12-7-5-9-4-6-10(15)8-11(9)13(12)16/h4,6,8,12H,5,7H2,1-3H3/t12-/m0/s1
InChIKeyJMTHKRVZPKXSOW-LBPRGKRZSA-N
MW281.19 g/mol
LogP4.24
Rot. Bonds

About (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one

(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 124565300) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID124565300
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)[C@H]1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C14H17BrO/c1-14(2,3)12-7-5-9-4-6-10(15)8-11(9)13(12)16/h4,6,8,12H,5,7H2,1-3H3/t12-/m0/s1
InChIKeyJMTHKRVZPKXSOW-LBPRGKRZSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-6-bromo-2-methyl-2,3-dihydroinden-1-one
CID 86316397
(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
CID 166448024
7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 158528521
8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
CID 84644457
8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
CID 84643345
(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
CID 124536807
(11S,12R,16S,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
CID 124536808
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
2-(2-aminopropan-2-yl)-3,4,5,6,7,8-hexahydro-2H-anthracen-1-one
CID 21146145
CID 89410212
CID 89410212
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
7-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 175081772

Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one (CID 124565300) is (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)[C@H]1CCc2ccc(Br)cc2C1=O.
What is the InChIKey of (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JMTHKRVZPKXSOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrO/c1-14(2,3)12-7-5-9-4-6-10(15)8-11(9)13(12)16/h4,6,8,12H,5,7H2,1-3H3/t12-/m0/s1.
What are the key properties of (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one?
(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 281.19 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 124565300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).