methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate

C11H10Cl3NO2 — CID 112581117

IUPACmethyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO2/c1-17-11(16)9-2-3-15(9)10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyDPPUSLCVGCZSQK-UHFFFAOYSA-N
MW294.56 g/mol
LogP3.40
Rot. Bonds2

About methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate

methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate (PubChem CID 112581117) has the molecular formula C11H10Cl3NO2 and a molecular weight of 294.56 g/mol. Its IUPAC name is methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
PubChem CID112581117
Molecular FormulaC11H10Cl3NO2
Molecular Weight294.56 g/mol
Exact Mass292.98
IUPAC Namemethyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO2/c1-17-11(16)9-2-3-15(9)10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyDPPUSLCVGCZSQK-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate 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

methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
CID 112581249
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
CID 112581498
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
CID 107802149
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate (CID 112581117) is methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate?
The InChIKey is DPPUSLCVGCZSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO2/c1-17-11(16)9-2-3-15(9)10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3H2,1H3.
What are the key properties of methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate?
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate has a molecular weight of 294.56 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).