2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol

C12H17Cl2NO2 — CID 123769341

IUPAC2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol
SMILESCC(C)(O)OCCCCc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2/c1-12(2,16)17-6-4-3-5-9-7-10(13)11(14)15-8-9/h7-8,16H,3-6H2,1-2H3
InChIKeyHTKJDIBJHUAUIM-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol

2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol (PubChem CID 123769341) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol.

Molecular Properties

Compound Name2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol
PubChem CID123769341
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol
SMILESCC(C)(O)OCCCCc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2/c1-12(2,16)17-6-4-3-5-9-7-10(13)11(14)15-8-9/h7-8,16H,3-6H2,1-2H3
InChIKeyHTKJDIBJHUAUIM-UHFFFAOYSA-N
XLogP3.46
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol?
The IUPAC name of 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol (CID 123769341) is 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol.
What is the SMILES notation for 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol?
The canonical SMILES for 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol is CC(C)(O)OCCCCc1cnc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol?
The InChIKey is HTKJDIBJHUAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c1-12(2,16)17-6-4-3-5-9-7-10(13)11(14)15-8-9/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol?
2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol has a molecular weight of 278.18 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol is sourced from PubChem (CID 123769341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).