1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone

C13H9BrClNO2 — CID 166021386

IUPAC1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1Cl)c1cccc(Br)c1
InChIInChI=1S/C13H9BrClNO2/c14-10-4-1-3-9(7-10)11(17)8-18-12-5-2-6-16-13(12)15/h1-7H,8H2
InChIKeyMLLSPXKCMWCAMA-UHFFFAOYSA-N
MW326.58 g/mol
LogP3.76
Rot. Bonds4

About 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone

1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone (PubChem CID 166021386) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone
PubChem CID166021386
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Name1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1Cl)c1cccc(Br)c1
InChIInChI=1S/C13H9BrClNO2/c14-10-4-1-3-9(7-10)11(17)8-18-12-5-2-6-16-13(12)15/h1-7H,8H2
InChIKeyMLLSPXKCMWCAMA-UHFFFAOYSA-N
XLogP3.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-(2-chlorophenoxy)ethanone
CID 60625595
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
4-[2-(3-bromophenyl)-2-oxoethoxy]-3-chlorobenzaldehyde
CID 62033108
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
N-[2-[2-(3-bromophenyl)-2-oxoethoxy]phenyl]acetamide
CID 43413534
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
1-(3-bromophenyl)-2-(2-chloro-4-nitrophenoxy)ethanone
CID 7873660
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
1-(3-bromophenyl)-2-naphthalen-2-yloxyethanone
CID 43413547
4-[2-(3-bromophenyl)-2-oxoethoxy]benzamide
CID 7931631
1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone
CID 43412138

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone (CID 166021386) is 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1Cl)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone?
The InChIKey is MLLSPXKCMWCAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c14-10-4-1-3-9(7-10)11(17)8-18-12-5-2-6-16-13(12)15/h1-7H,8H2.
What are the key properties of 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone?
1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone has a molecular weight of 326.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 166021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).