3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid

C9H7Cl2NO3 — CID 71382631

IUPAC3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-5(4-8(13)14)15-6-2-3-7(10)12-9(6)11/h2-4H,1H3,(H,13,14)
InChIKeyCEXGNWWZNBLVBY-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.76
Rot. Bonds3

About 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid

3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid (PubChem CID 71382631) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid
PubChem CID71382631
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-5(4-8(13)14)15-6-2-3-7(10)12-9(6)11/h2-4H,1H3,(H,13,14)
InChIKeyCEXGNWWZNBLVBY-UHFFFAOYSA-N
XLogP2.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
(2,6-dichloro-3-pyridinyl) N,N-diethylcarbamate
CID 57052459
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
(2-amino-6-chloro-3-pyridinyl) acetate
CID 143445346
1-(6-chloro-3-methoxy-2-pyridinyl)ethanone
CID 119004175
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342
2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid
CID 159765877
2,6-dichloro-3-methylpyridine
CID 817088
N-(2,6-dichloro-3-pyridinyl)-N-hydroxyacetamide
CID 121269923
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
(3-cyanophenyl) 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
CID 71382635

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid (CID 71382631) is 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid is CC(=CC(=O)O)Oc1ccc(Cl)nc1Cl.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid?
The InChIKey is CEXGNWWZNBLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c1-5(4-8(13)14)15-6-2-3-7(10)12-9(6)11/h2-4H,1H3,(H,13,14).
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid?
3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid has a molecular weight of 248.06 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid is sourced from PubChem (CID 71382631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).