methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate

C12H13Cl2NO2 — CID 112581128

IUPACmethyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-7-3-4-8(13)11(10(7)14)15-6-5-9(15)12(16)17-2/h3-4,9H,5-6H2,1-2H3
InChIKeyKXERWRLPZUKNBP-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.05
Rot. Bonds2

About methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate

methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate (PubChem CID 112581128) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
PubChem CID112581128
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-7-3-4-8(13)11(10(7)14)15-6-5-9(15)12(16)17-2/h3-4,9H,5-6H2,1-2H3
InChIKeyKXERWRLPZUKNBP-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
CID 112581249
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619
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-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
CID 107802149
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
5-(2-methoxycarbonylazetidin-1-yl)furan-2-carboxylic acid
CID 165490320

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate (CID 112581128) is methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1c(Cl)ccc(C)c1Cl.
What is the InChIKey of methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate?
The InChIKey is KXERWRLPZUKNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-7-3-4-8(13)11(10(7)14)15-6-5-9(15)12(16)17-2/h3-4,9H,5-6H2,1-2H3.
What are the key properties of methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate?
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).