5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol

C12H9BrCl4N2O — CID 158882094

IUPAC5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol
SMILESClc1cc(CBr)cnc1Cl.OCc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C6H4BrCl2N.C6H5Cl2NO/c7-2-4-1-5(8)6(9)10-3-4;7-5-1-4(3-10)2-9-6(5)8/h1,3H,2H2;1-2,10H,3H2
InChIKeyJDDOWMLYNVGRPA-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.16
Rot. Bonds2

About 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol

5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol (PubChem CID 158882094) has the molecular formula C12H9BrCl4N2O and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol.

Molecular Properties

Compound Name5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol
PubChem CID158882094
Molecular FormulaC12H9BrCl4N2O
Molecular Weight418.93 g/mol
Exact Mass415.87
IUPAC Name5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol
SMILESClc1cc(CBr)cnc1Cl.OCc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C6H4BrCl2N.C6H5Cl2NO/c7-2-4-1-5(8)6(9)10-3-4;7-5-1-4(3-10)2-9-6(5)8/h1,3H,2H2;1-2,10H,3H2
InChIKeyJDDOWMLYNVGRPA-UHFFFAOYSA-N
XLogP5.16
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol?
The IUPAC name of 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol (CID 158882094) is 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol.
What is the SMILES notation for 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol?
The canonical SMILES for 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol is Clc1cc(CBr)cnc1Cl.OCc1cnc(Cl)c(Cl)c1.
What is the InChIKey of 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol?
The InChIKey is JDDOWMLYNVGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrCl2N.C6H5Cl2NO/c7-2-4-1-5(8)6(9)10-3-4;7-5-1-4(3-10)2-9-6(5)8/h1,3H,2H2;1-2,10H,3H2.
What are the key properties of 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol?
5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol has a molecular weight of 418.93 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol is sourced from PubChem (CID 158882094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).