1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone

C12H13Cl2NO2 — CID 89422199

IUPAC1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(Cl)c1C1CNC1
InChIInChI=1S/C12H13Cl2NO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3
InChIKeyPKVABINHODXEPW-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.89
Rot. Bonds3

About 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone

1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone (PubChem CID 89422199) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
PubChem CID89422199
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(Cl)c1C1CNC1
InChIInChI=1S/C12H13Cl2NO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3
InChIKeyPKVABINHODXEPW-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
CID 89422104
tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
CID 142719848
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83898955
(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
CID 96709317
azetidin-3-yl-(3,5-dichloro-2-methoxyphenyl)methanone
CID 116916761
2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethanol
CID 89422261
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
azetidin-3-yl-(2,5-dichloro-4-methoxyphenyl)methanone
CID 116916762
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone (CID 89422199) is 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone is COc1c(C(C)=O)cc(Cl)c(Cl)c1C1CNC1.
What is the InChIKey of 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone?
The InChIKey is PKVABINHODXEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3.
What are the key properties of 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone?
1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone has a molecular weight of 274.15 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone is sourced from PubChem (CID 89422199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).