(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde

C8H11BrO — CID 134542892

IUPAC(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde
SMILESO=C[C@@H](Br)C1=CCCCC1
InChIInChI=1S/C8H11BrO/c9-8(6-10)7-4-2-1-3-5-7/h4,6,8H,1-3,5H2/t8-/m1/s1
InChIKeyLJNYMHVZAXKBAD-MRVPVSSYSA-N
MW203.08 g/mol
LogP2.45
Rot. Bonds2

About (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde

(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde (PubChem CID 134542892) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde
PubChem CID134542892
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde
SMILESO=C[C@@H](Br)C1=CCCCC1
InChIInChI=1S/C8H11BrO/c9-8(6-10)7-4-2-1-3-5-7/h4,6,8H,1-3,5H2/t8-/m1/s1
InChIKeyLJNYMHVZAXKBAD-MRVPVSSYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde 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 (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde (CID 134542892) is (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde is O=C[C@@H](Br)C1=CCCCC1.
What is the InChIKey of (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde?
The InChIKey is LJNYMHVZAXKBAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11BrO/c9-8(6-10)7-4-2-1-3-5-7/h4,6,8H,1-3,5H2/t8-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde?
(2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde has a molecular weight of 203.08 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(cyclohexen-1-yl)acetaldehyde is sourced from PubChem (CID 134542892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).