2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde

C9H9BrO — CID 143018424

IUPAC2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde
SMILESO=CC(Br)C1=CC=CC=CC1
InChIInChI=1S/C9H9BrO/c10-9(7-11)8-5-3-1-2-4-6-8/h1-5,7,9H,6H2
InChIKeyRTCYZCJWBABZBY-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.39
Rot. Bonds2

About 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde

2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde (PubChem CID 143018424) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde.

Molecular Properties

Compound Name2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde
PubChem CID143018424
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde
SMILESO=CC(Br)C1=CC=CC=CC1
InChIInChI=1S/C9H9BrO/c10-9(7-11)8-5-3-1-2-4-6-8/h1-5,7,9H,6H2
InChIKeyRTCYZCJWBABZBY-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde 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-cyclohepta-1,3,5-trien-1-ylacetaldehyde?
The IUPAC name of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde (CID 143018424) is 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde.
What is the SMILES notation for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde?
The canonical SMILES for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde is O=CC(Br)C1=CC=CC=CC1.
What is the InChIKey of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde?
The InChIKey is RTCYZCJWBABZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9(7-11)8-5-3-1-2-4-6-8/h1-5,7,9H,6H2.
What are the key properties of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde?
2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde has a molecular weight of 213.07 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde is sourced from PubChem (CID 143018424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).