methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate

C9H9BrClNO3 — CID 81092460

IUPACmethyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
SMILESCOC(=O)C(Br)COc1cncc(Cl)c1
InChIInChI=1S/C9H9BrClNO3/c1-14-9(13)8(10)5-15-7-2-6(11)3-12-4-7/h2-4,8H,5H2,1H3
InChIKeyMLENQUXBIJCEPB-UHFFFAOYSA-N
MW294.53 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate

methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate (PubChem CID 81092460) has the molecular formula C9H9BrClNO3 and a molecular weight of 294.53 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
PubChem CID81092460
Molecular FormulaC9H9BrClNO3
Molecular Weight294.53 g/mol
Exact Mass292.95
IUPAC Namemethyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
SMILESCOC(=O)C(Br)COc1cncc(Cl)c1
InChIInChI=1S/C9H9BrClNO3/c1-14-9(13)8(10)5-15-7-2-6(11)3-12-4-7/h2-4,8H,5H2,1H3
InChIKeyMLENQUXBIJCEPB-UHFFFAOYSA-N
XLogP2.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
4-[(5-chloro-3-pyridinyl)oxy]butanehydrazide
CID 64601650
methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
CID 81091914
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-1-methoxypropan-2-amine
CID 64601439
1-(4-aminophenyl)-2-[(5-chloro-3-pyridinyl)oxy]ethanol
CID 64601162
methyl 2-(5-chloro-3-pyridinyl)acetate
CID 91594815
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
CID 107586803
tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 116659230
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate (CID 81092460) is methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate is COC(=O)C(Br)COc1cncc(Cl)c1.
What is the InChIKey of methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The InChIKey is MLENQUXBIJCEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO3/c1-14-9(13)8(10)5-15-7-2-6(11)3-12-4-7/h2-4,8H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate?
methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate has a molecular weight of 294.53 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate is sourced from PubChem (CID 81092460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).