2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C12H13BrO — CID 166474739

IUPAC2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C(Br)C(C)C2
InChIInChI=1S/C12H13BrO/c1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7/h3-5,8,11H,6H2,1-2H3
InChIKeyIKHBJSWAHCZBEO-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.13
Rot. Bonds

About 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 166474739) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID166474739
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C(Br)C(C)C2
InChIInChI=1S/C12H13BrO/c1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7/h3-5,8,11H,6H2,1-2H3
InChIKeyIKHBJSWAHCZBEO-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 166474739) is 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)C(=O)C(Br)C(C)C2.
What is the InChIKey of 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IKHBJSWAHCZBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7/h3-5,8,11H,6H2,1-2H3.
What are the key properties of 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 166474739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).