(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

C12H13Br2NO2 — CID 107973077

IUPAC(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C12H13Br2NO2/c1-2-12(17)6-15(7-12)11(16)8-3-9(13)5-10(14)4-8/h3-5,17H,2,6-7H2,1H3
InChIKeyMAEVLRXGSKVQLX-UHFFFAOYSA-N
MW363.05 g/mol
LogP2.81
Rot. Bonds2

About (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (PubChem CID 107973077) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
PubChem CID107973077
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Name(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C12H13Br2NO2/c1-2-12(17)6-15(7-12)11(16)8-3-9(13)5-10(14)4-8/h3-5,17H,2,6-7H2,1H3
InChIKeyMAEVLRXGSKVQLX-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (CID 107973077) is (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is CCC1(O)CN(C(=O)c2cc(Br)cc(Br)c2)C1.
What is the InChIKey of (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The InChIKey is MAEVLRXGSKVQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-2-12(17)6-15(7-12)11(16)8-3-9(13)5-10(14)4-8/h3-5,17H,2,6-7H2,1H3.
What are the key properties of (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone has a molecular weight of 363.05 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 107973077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).