bromozinc(1+);3-chloro-2-methanidylbenzonitrile

C8H5BrClNZn — CID 162742669

IUPACbromozinc(1+);3-chloro-2-methanidylbenzonitrile
SMILES[CH2-]c1c(Cl)cccc1C#N.[Zn+]Br
InChIInChI=1S/C8H5ClN.BrH.Zn/c1-6-7(5-10)3-2-4-8(6)9;;/h2-4H,1H2;1H;/q-1;;+2/p-1
InChIKeyKFBILUDXYVHOOA-UHFFFAOYSA-M
MW295.88 g/mol
LogP3.24
Rot. Bonds

About bromozinc(1+);3-chloro-2-methanidylbenzonitrile

bromozinc(1+);3-chloro-2-methanidylbenzonitrile (PubChem CID 162742669) has the molecular formula C8H5BrClNZn and a molecular weight of 295.88 g/mol. Its IUPAC name is bromozinc(1+);3-chloro-2-methanidylbenzonitrile.

Molecular Properties

Compound Namebromozinc(1+);3-chloro-2-methanidylbenzonitrile
PubChem CID162742669
Molecular FormulaC8H5BrClNZn
Molecular Weight295.88 g/mol
Exact Mass292.86
IUPAC Namebromozinc(1+);3-chloro-2-methanidylbenzonitrile
SMILES[CH2-]c1c(Cl)cccc1C#N.[Zn+]Br
InChIInChI=1S/C8H5ClN.BrH.Zn/c1-6-7(5-10)3-2-4-8(6)9;;/h2-4H,1H2;1H;/q-1;;+2/p-1
InChIKeyKFBILUDXYVHOOA-UHFFFAOYSA-M
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.88
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);3-chloro-2-methanidylbenzonitrile?
The IUPAC name of bromozinc(1+);3-chloro-2-methanidylbenzonitrile (CID 162742669) is bromozinc(1+);3-chloro-2-methanidylbenzonitrile.
What is the SMILES notation for bromozinc(1+);3-chloro-2-methanidylbenzonitrile?
The canonical SMILES for bromozinc(1+);3-chloro-2-methanidylbenzonitrile is [CH2-]c1c(Cl)cccc1C#N.[Zn+]Br.
What is the InChIKey of bromozinc(1+);3-chloro-2-methanidylbenzonitrile?
The InChIKey is KFBILUDXYVHOOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClN.BrH.Zn/c1-6-7(5-10)3-2-4-8(6)9;;/h2-4H,1H2;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);3-chloro-2-methanidylbenzonitrile?
bromozinc(1+);3-chloro-2-methanidylbenzonitrile has a molecular weight of 295.88 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);3-chloro-2-methanidylbenzonitrile is sourced from PubChem (CID 162742669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).