3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid

C12H13Cl2NO3 — CID 114113234

IUPAC3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cc2Cl)CCCOC1
InChIInChI=1S/C12H13Cl2NO3/c13-9-4-10(14)15-6-8(9)5-12(11(16)17)2-1-3-18-7-12/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyMVKYRHUOOQADGY-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.81
Rot. Bonds3

About 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid

3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid (PubChem CID 114113234) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
PubChem CID114113234
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cc2Cl)CCCOC1
InChIInChI=1S/C12H13Cl2NO3/c13-9-4-10(14)15-6-8(9)5-12(11(16)17)2-1-3-18-7-12/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyMVKYRHUOOQADGY-UHFFFAOYSA-N
XLogP2.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid (CID 114113234) is 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2cnc(Cl)cc2Cl)CCCOC1.
What is the InChIKey of 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The InChIKey is MVKYRHUOOQADGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c13-9-4-10(14)15-6-8(9)5-12(11(16)17)2-1-3-18-7-12/h4,6H,1-3,5,7H2,(H,16,17).
What are the key properties of 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid?
3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid has a molecular weight of 290.15 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 114113234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).