(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one

C12H9BrO — CID 98511171

IUPAC(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
SMILESO=C1C=c2cccc3c2=C(CC3)[C@@H]1Br
InChIInChI=1S/C12H9BrO/c13-12-9-5-4-7-2-1-3-8(11(7)9)6-10(12)14/h1-3,6,12H,4-5H2/t12-/m0/s1
InChIKeyXGWNNVOPWLRFSX-LBPRGKRZSA-N
MW249.11 g/mol
LogP0.91
Rot. Bonds

About (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one

(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one (PubChem CID 98511171) has the molecular formula C12H9BrO and a molecular weight of 249.11 g/mol. Its IUPAC name is (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one.

Molecular Properties

Compound Name(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
PubChem CID98511171
Molecular FormulaC12H9BrO
Molecular Weight249.11 g/mol
Exact Mass247.98
IUPAC Name(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
SMILESO=C1C=c2cccc3c2=C(CC3)[C@@H]1Br
InChIInChI=1S/C12H9BrO/c13-12-9-5-4-7-2-1-3-8(11(7)9)6-10(12)14/h1-3,6,12H,4-5H2/t12-/m0/s1
InChIKeyXGWNNVOPWLRFSX-LBPRGKRZSA-N
XLogP0.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-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 (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one?
The IUPAC name of (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one (CID 98511171) is (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one.
What is the SMILES notation for (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one?
The canonical SMILES for (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one is O=C1C=c2cccc3c2=C(CC3)[C@@H]1Br.
What is the InChIKey of (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one?
The InChIKey is XGWNNVOPWLRFSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H9BrO/c13-12-9-5-4-7-2-1-3-8(11(7)9)6-10(12)14/h1-3,6,12H,4-5H2/t12-/m0/s1.
What are the key properties of (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one?
(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one has a molecular weight of 249.11 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one is sourced from PubChem (CID 98511171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).