2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone

C12H14ClNO — CID 166431801

IUPAC2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone
SMILESCc1ccccc1C1CN(C(=O)CCl)C1
InChIInChI=1S/C12H14ClNO/c1-9-4-2-3-5-11(9)10-7-14(8-10)12(15)6-13/h2-5,10H,6-8H2,1H3
InChIKeyBBVAFIDKGCJAIL-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.16
Rot. Bonds2

About 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone

2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone (PubChem CID 166431801) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone
PubChem CID166431801
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone
SMILESCc1ccccc1C1CN(C(=O)CCl)C1
InChIInChI=1S/C12H14ClNO/c1-9-4-2-3-5-11(9)10-7-14(8-10)12(15)6-13/h2-5,10H,6-8H2,1H3
InChIKeyBBVAFIDKGCJAIL-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone (CID 166431801) is 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone is Cc1ccccc1C1CN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone?
The InChIKey is BBVAFIDKGCJAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9-4-2-3-5-11(9)10-7-14(8-10)12(15)6-13/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone?
2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone has a molecular weight of 223.70 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 166431801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).