copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate

C12H12Br2CuN2O3 — CID 139086150

IUPACcopper;bis((5-bromo-2-pyridinyl)methanolate);hydrate
SMILESO.[Cu+2].[O-]Cc1ccc(Br)cn1.[O-]Cc1ccc(Br)cn1
InChIInChI=1S/2C6H5BrNO.Cu.H2O/c2*7-5-1-2-6(4-9)8-3-5;;/h2*1-3H,4H2;;1H2/q2*-1;+2;
InChIKeyLCTPTUZOBBGVDY-UHFFFAOYSA-N
MW455.59 g/mol
LogP0.58
Rot. Bonds2

About copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate

copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate (PubChem CID 139086150) has the molecular formula C12H12Br2CuN2O3 and a molecular weight of 455.59 g/mol. Its IUPAC name is copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate.

Molecular Properties

Compound Namecopper;bis((5-bromo-2-pyridinyl)methanolate);hydrate
PubChem CID139086150
Molecular FormulaC12H12Br2CuN2O3
Molecular Weight455.59 g/mol
Exact Mass452.85
IUPAC Namecopper;bis((5-bromo-2-pyridinyl)methanolate);hydrate
SMILESO.[Cu+2].[O-]Cc1ccc(Br)cn1.[O-]Cc1ccc(Br)cn1
InChIInChI=1S/2C6H5BrNO.Cu.H2O/c2*7-5-1-2-6(4-9)8-3-5;;/h2*1-3H,4H2;;1H2/q2*-1;+2;
InChIKeyLCTPTUZOBBGVDY-UHFFFAOYSA-N
XLogP0.58
TPSA103.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate?
The IUPAC name of copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate (CID 139086150) is copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate.
What is the SMILES notation for copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate?
The canonical SMILES for copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate is O.[Cu+2].[O-]Cc1ccc(Br)cn1.[O-]Cc1ccc(Br)cn1.
What is the InChIKey of copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate?
The InChIKey is LCTPTUZOBBGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5BrNO.Cu.H2O/c2*7-5-1-2-6(4-9)8-3-5;;/h2*1-3H,4H2;;1H2/q2*-1;+2;.
What are the key properties of copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate?
copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate has a molecular weight of 455.59 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((5-bromo-2-pyridinyl)methanolate);hydrate is sourced from PubChem (CID 139086150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).