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

C12H13BrO — CID 10753357

IUPAC7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
SMILESCC1(C)CCC(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKeyQZSBQGIPLDEDIX-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.70
Rot. Bonds

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

7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one (PubChem CID 10753357) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one.

Molecular Properties

Compound Name7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
PubChem CID10753357
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
SMILESCC1(C)CCC(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKeyQZSBQGIPLDEDIX-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one?
The IUPAC name of 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one (CID 10753357) is 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one.
What is the SMILES notation for 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one?
The canonical SMILES for 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one is CC1(C)CCC(=O)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one?
The InChIKey is QZSBQGIPLDEDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one?
7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one is sourced from PubChem (CID 10753357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).