methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate

C11H11Cl2NO2 — CID 112581074

IUPACmethyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3
InChIKeyQKLRMXAJXPPULU-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.75
Rot. Bonds2

About methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate

methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate (PubChem CID 112581074) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
PubChem CID112581074
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Namemethyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3
InChIKeyQKLRMXAJXPPULU-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
CID 112581249
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
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-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate (CID 112581074) is methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate?
The InChIKey is QKLRMXAJXPPULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3.
What are the key properties of methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate?
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate has a molecular weight of 260.12 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).