7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one

C12H13BrO — CID 115010938

IUPAC7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2ccc(Br)cc21
InChIInChI=1S/C12H13BrO/c1-12(2)10-7-9(13)5-3-8(10)4-6-11(12)14/h3,5,7H,4,6H2,1-2H3
InChIKeyPHZFQPLGQHNZAM-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.24
Rot. Bonds

About 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one

7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one (PubChem CID 115010938) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one
PubChem CID115010938
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2ccc(Br)cc21
InChIInChI=1S/C12H13BrO/c1-12(2)10-7-9(13)5-3-8(10)4-6-11(12)14/h3,5,7H,4,6H2,1-2H3
InChIKeyPHZFQPLGQHNZAM-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 10537940
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
(3R)-5-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 154872521
(6-bromo-1-methyl-2,3-dihydroinden-1-yl)methanamine
CID 84728033
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
2,7-dibromo-10,10-dimethyl-9H-anthracene
CID 141458589
5-bromo-3,3-di(propan-2-yl)-1,2-dihydroindene
CID 169145643
7-methylspiro[3,4-dihydronaphthalene-1,1'-cyclopropane]-2-one
CID 115010920
6-bromo-3,3-dimethyl-2,4-dihydro-1H-naphthalene
CID 144794657
2,7-dibromo-9,9-dimethyl-10H-acridine
CID 67414167
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
CID 102052848
8-amino-1,1-dimethyl-3,4-dihydronaphthalen-2-one
CID 135280999

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one (CID 115010938) is 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one is CC1(C)C(=O)CCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The InChIKey is PHZFQPLGQHNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-12(2)10-7-9(13)5-3-8(10)4-6-11(12)14/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one has a molecular weight of 253.14 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 115010938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).