2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one

C14H12BrClO — CID 175502046

IUPAC2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one
SMILESO=C1CCC2(CC1Cl)C(Br)=Cc1ccccc12
InChIInChI=1S/C14H12BrClO/c15-13-7-9-3-1-2-4-10(9)14(13)6-5-12(17)11(16)8-14/h1-4,7,11H,5-6,8H2
InChIKeyZHVXLMJRALHXRH-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.03
Rot. Bonds

About 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one

2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one (PubChem CID 175502046) has the molecular formula C14H12BrClO and a molecular weight of 311.61 g/mol. Its IUPAC name is 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one.

Molecular Properties

Compound Name2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one
PubChem CID175502046
Molecular FormulaC14H12BrClO
Molecular Weight311.61 g/mol
Exact Mass309.98
IUPAC Name2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one
SMILESO=C1CCC2(CC1Cl)C(Br)=Cc1ccccc12
InChIInChI=1S/C14H12BrClO/c15-13-7-9-3-1-2-4-10(9)14(13)6-5-12(17)11(16)8-14/h1-4,7,11H,5-6,8H2
InChIKeyZHVXLMJRALHXRH-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-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-2-chlorospiro[cyclohexane-4,1'-indene]-1-one?
The IUPAC name of 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one (CID 175502046) is 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one.
What is the SMILES notation for 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one?
The canonical SMILES for 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one is O=C1CCC2(CC1Cl)C(Br)=Cc1ccccc12.
What is the InChIKey of 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one?
The InChIKey is ZHVXLMJRALHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO/c15-13-7-9-3-1-2-4-10(9)14(13)6-5-12(17)11(16)8-14/h1-4,7,11H,5-6,8H2.
What are the key properties of 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one?
2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one has a molecular weight of 311.61 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-2-chlorospiro[cyclohexane-4,1'-indene]-1-one is sourced from PubChem (CID 175502046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).