potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate

C26H20Br3FKN3O5 — CID 158387024

IUPACpotassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate
SMILESC.CC(=O)Oc1c(Br)cccc1C#N.CC(=O)[O-].N#Cc1cccc(Br)c1F.N#Cc1cccc(Br)c1O.[K+]
InChIInChI=1S/C9H6BrNO2.C7H3BrFN.C7H4BrNO.C2H4O2.CH4.K/c1-6(12)13-9-7(5-11)3-2-4-8(9)10;8-6-3-1-2-5(4-10)7(6)9;8-6-3-1-2-5(4-9)7(6)10;1-2(3)4;;/h2-4H,1H3;1-3H;1-3,10H;1H3,(H,3,4);1H4;/q;;;;;+1/p-1
InChIKeyGWMJWCMQAQNOKR-UHFFFAOYSA-M
MW752.27 g/mol
LogP3.13
Rot. Bonds1

About potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate

potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate (PubChem CID 158387024) has the molecular formula C26H20Br3FKN3O5 and a molecular weight of 752.27 g/mol. Its IUPAC name is potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate.

Molecular Properties

Compound Namepotassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate
PubChem CID158387024
Molecular FormulaC26H20Br3FKN3O5
Molecular Weight752.27 g/mol
Exact Mass748.86
IUPAC Namepotassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate
SMILESC.CC(=O)Oc1c(Br)cccc1C#N.CC(=O)[O-].N#Cc1cccc(Br)c1F.N#Cc1cccc(Br)c1O.[K+]
InChIInChI=1S/C9H6BrNO2.C7H3BrFN.C7H4BrNO.C2H4O2.CH4.K/c1-6(12)13-9-7(5-11)3-2-4-8(9)10;8-6-3-1-2-5(4-10)7(6)9;8-6-3-1-2-5(4-9)7(6)10;1-2(3)4;;/h2-4H,1H3;1-3H;1-3,10H;1H3,(H,3,4);1H4;/q;;;;;+1/p-1
InChIKeyGWMJWCMQAQNOKR-UHFFFAOYSA-M
XLogP3.13
TPSA158.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate?
The IUPAC name of potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate (CID 158387024) is potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate.
What is the SMILES notation for potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate?
The canonical SMILES for potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate is C.CC(=O)Oc1c(Br)cccc1C#N.CC(=O)[O-].N#Cc1cccc(Br)c1F.N#Cc1cccc(Br)c1O.[K+].
What is the InChIKey of potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate?
The InChIKey is GWMJWCMQAQNOKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6BrNO2.C7H3BrFN.C7H4BrNO.C2H4O2.CH4.K/c1-6(12)13-9-7(5-11)3-2-4-8(9)10;8-6-3-1-2-5(4-10)7(6)9;8-6-3-1-2-5(4-9)7(6)10;1-2(3)4;;/h2-4H,1H3;1-3H;1-3,10H;1H3,(H,3,4);1H4;/q;;;;;+1/p-1.
What are the key properties of potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate?
potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate has a molecular weight of 752.27 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2-bromo-6-cyanophenyl) acetate;3-bromo-2-fluorobenzonitrile;3-bromo-2-hydroxybenzonitrile;methane;acetate is sourced from PubChem (CID 158387024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).