(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone

C11H11BrINO — CID 172646497

IUPAC(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2I)C1
InChIInChI=1S/C11H11BrINO/c1-7-5-14(6-7)11(15)8-3-2-4-9(12)10(8)13/h2-4,7H,5-6H2,1H3
InChIKeyYYVAOPBMBYLIQG-UHFFFAOYSA-N
MW380.02 g/mol
LogP3.15
Rot. Bonds1

About (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone

(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone (PubChem CID 172646497) has the molecular formula C11H11BrINO and a molecular weight of 380.02 g/mol. Its IUPAC name is (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
PubChem CID172646497
Molecular FormulaC11H11BrINO
Molecular Weight380.02 g/mol
Exact Mass378.91
IUPAC Name(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2I)C1
InChIInChI=1S/C11H11BrINO/c1-7-5-14(6-7)11(15)8-3-2-4-9(12)10(8)13/h2-4,7H,5-6H2,1H3
InChIKeyYYVAOPBMBYLIQG-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.02
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone?
The IUPAC name of (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone (CID 172646497) is (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone is CC1CN(C(=O)c2cccc(Br)c2I)C1.
What is the InChIKey of (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone?
The InChIKey is YYVAOPBMBYLIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrINO/c1-7-5-14(6-7)11(15)8-3-2-4-9(12)10(8)13/h2-4,7H,5-6H2,1H3.
What are the key properties of (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone?
(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone has a molecular weight of 380.02 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 172646497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).