1-(3-bromobutyl)-4-phenylazetidin-2-one

C13H16BrNO — CID 13048232

IUPAC1-(3-bromobutyl)-4-phenylazetidin-2-one
SMILESCC(Br)CCN1C(=O)CC1c1ccccc1
InChIInChI=1S/C13H16BrNO/c1-10(14)7-8-15-12(9-13(15)16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyDDAWDVCOGLGZDN-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.13
Rot. Bonds4

About 1-(3-bromobutyl)-4-phenylazetidin-2-one

1-(3-bromobutyl)-4-phenylazetidin-2-one (PubChem CID 13048232) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(3-bromobutyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name1-(3-bromobutyl)-4-phenylazetidin-2-one
PubChem CID13048232
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-(3-bromobutyl)-4-phenylazetidin-2-one
SMILESCC(Br)CCN1C(=O)CC1c1ccccc1
InChIInChI=1S/C13H16BrNO/c1-10(14)7-8-15-12(9-13(15)16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyDDAWDVCOGLGZDN-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.13
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 1-(3-bromobutyl)-4-phenylazetidin-2-one?
The IUPAC name of 1-(3-bromobutyl)-4-phenylazetidin-2-one (CID 13048232) is 1-(3-bromobutyl)-4-phenylazetidin-2-one.
What is the SMILES notation for 1-(3-bromobutyl)-4-phenylazetidin-2-one?
The canonical SMILES for 1-(3-bromobutyl)-4-phenylazetidin-2-one is CC(Br)CCN1C(=O)CC1c1ccccc1.
What is the InChIKey of 1-(3-bromobutyl)-4-phenylazetidin-2-one?
The InChIKey is DDAWDVCOGLGZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(14)7-8-15-12(9-13(15)16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 1-(3-bromobutyl)-4-phenylazetidin-2-one?
1-(3-bromobutyl)-4-phenylazetidin-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 13048232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).