1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one

C17H16BrNO — CID 102105437

IUPAC1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
SMILESCC1(C)C(=O)N(c2cccc(Br)c2)C1c1ccccc1
InChIInChI=1S/C17H16BrNO/c1-17(2)15(12-7-4-3-5-8-12)19(16(17)20)14-10-6-9-13(18)11-14/h3-11,15H,1-2H3
InChIKeyAJVVPZVIFRFWJA-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.56
Rot. Bonds2

About 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one

1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one (PubChem CID 102105437) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
PubChem CID102105437
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
SMILESCC1(C)C(=O)N(c2cccc(Br)c2)C1c1ccccc1
InChIInChI=1S/C17H16BrNO/c1-17(2)15(12-7-4-3-5-8-12)19(16(17)20)14-10-6-9-13(18)11-14/h3-11,15H,1-2H3
InChIKeyAJVVPZVIFRFWJA-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one (CID 102105437) is 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one is CC1(C)C(=O)N(c2cccc(Br)c2)C1c1ccccc1.
What is the InChIKey of 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one?
The InChIKey is AJVVPZVIFRFWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-17(2)15(12-7-4-3-5-8-12)19(16(17)20)14-10-6-9-13(18)11-14/h3-11,15H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one?
1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one has a molecular weight of 330.23 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one is sourced from PubChem (CID 102105437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).