zinc 3-(bromomethyl)benzonitrile

C8H6BrNZn+2 — CID 18999076

IUPACzinc 3-(bromomethyl)benzonitrile
SMILESN#Cc1cccc(CBr)c1.[Zn+2]
InChIInChI=1S/C8H6BrN.Zn/c9-5-7-2-1-3-8(4-7)6-10;/h1-4H,5H2;/q;+2
InChIKeyXZLOXLFNUXBHGJ-UHFFFAOYSA-N
MW261.44 g/mol
LogP2.45
Rot. Bonds1

About zinc 3-(bromomethyl)benzonitrile

zinc 3-(bromomethyl)benzonitrile (PubChem CID 18999076) has the molecular formula C8H6BrNZn+2 and a molecular weight of 261.44 g/mol. Its IUPAC name is zinc 3-(bromomethyl)benzonitrile.

Molecular Properties

Compound Namezinc 3-(bromomethyl)benzonitrile
PubChem CID18999076
Molecular FormulaC8H6BrNZn+2
Molecular Weight261.44 g/mol
Exact Mass258.90
IUPAC Namezinc 3-(bromomethyl)benzonitrile
SMILESN#Cc1cccc(CBr)c1.[Zn+2]
InChIInChI=1S/C8H6BrN.Zn/c9-5-7-2-1-3-8(4-7)6-10;/h1-4H,5H2;/q;+2
InChIKeyXZLOXLFNUXBHGJ-UHFFFAOYSA-N
XLogP2.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-(disulfanylmethyl)benzonitrile
CID 129166878
(3-cyanophenyl)methyl-trifluoroboranuide
CID 71758057

Frequently Asked Questions

What is the IUPAC name of zinc 3-(bromomethyl)benzonitrile?
The IUPAC name of zinc 3-(bromomethyl)benzonitrile (CID 18999076) is zinc 3-(bromomethyl)benzonitrile.
What is the SMILES notation for zinc 3-(bromomethyl)benzonitrile?
The canonical SMILES for zinc 3-(bromomethyl)benzonitrile is N#Cc1cccc(CBr)c1.[Zn+2].
What is the InChIKey of zinc 3-(bromomethyl)benzonitrile?
The InChIKey is XZLOXLFNUXBHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN.Zn/c9-5-7-2-1-3-8(4-7)6-10;/h1-4H,5H2;/q;+2.
What are the key properties of zinc 3-(bromomethyl)benzonitrile?
zinc 3-(bromomethyl)benzonitrile has a molecular weight of 261.44 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-(bromomethyl)benzonitrile is sourced from PubChem (CID 18999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).