(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde

C10H10BrClO2 — CID 135281200

IUPAC(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
SMILESCOc1cc(C)c([C@H](Br)C=O)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6-3-10(14-2)9(12)4-7(6)8(11)5-13/h3-5,8H,1-2H3/t8-/m1/s1
InChIKeyOBSQOQZGNAXHNI-MRVPVSSYSA-N
MW277.55 g/mol
LogP3.29
Rot. Bonds3

About (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde

(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde (PubChem CID 135281200) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
PubChem CID135281200
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
SMILESCOc1cc(C)c([C@H](Br)C=O)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6-3-10(14-2)9(12)4-7(6)8(11)5-13/h3-5,8H,1-2H3/t8-/m1/s1
InChIKeyOBSQOQZGNAXHNI-MRVPVSSYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
CID 116939033
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
2-chloro-1-(5-chloro-4-methoxy-2-methylphenyl)propan-1-ol
CID 116863671
methyl 2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetate
CID 116856914
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-2-methylpropan-1-ol
CID 116836078
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
CID 116868616
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014
1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
CID 116829994
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394
2-(4,5-dimethoxy-2-methylphenyl)-2-fluoroacetaldehyde
CID 105465798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde (CID 135281200) is (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde is COc1cc(C)c([C@H](Br)C=O)cc1Cl.
What is the InChIKey of (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde?
The InChIKey is OBSQOQZGNAXHNI-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6-3-10(14-2)9(12)4-7(6)8(11)5-13/h3-5,8H,1-2H3/t8-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde?
(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde has a molecular weight of 277.55 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde is sourced from PubChem (CID 135281200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).