oxalonitrile;toluene;hydrobromide

C9H9BrN2 — CID 67898075

IUPACoxalonitrile;toluene;hydrobromide
SMILESBr.Cc1ccccc1.N#CC#N
InChIInChI=1S/C7H8.C2N2.BrH/c1-7-5-3-2-4-6-7;3-1-2-4;/h2-6H,1H3;;1H
InChIKeyYDADYUGGCIGPKN-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.61
Rot. Bonds

About oxalonitrile;toluene;hydrobromide

oxalonitrile;toluene;hydrobromide (PubChem CID 67898075) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is oxalonitrile;toluene;hydrobromide.

Molecular Properties

Compound Nameoxalonitrile;toluene;hydrobromide
PubChem CID67898075
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Nameoxalonitrile;toluene;hydrobromide
SMILESBr.Cc1ccccc1.N#CC#N
InChIInChI=1S/C7H8.C2N2.BrH/c1-7-5-3-2-4-6-7;3-1-2-4;/h2-6H,1H3;;1H
InChIKeyYDADYUGGCIGPKN-UHFFFAOYSA-N
XLogP2.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxalonitrile;toluene;hydrobromide?
The IUPAC name of oxalonitrile;toluene;hydrobromide (CID 67898075) is oxalonitrile;toluene;hydrobromide.
What is the SMILES notation for oxalonitrile;toluene;hydrobromide?
The canonical SMILES for oxalonitrile;toluene;hydrobromide is Br.Cc1ccccc1.N#CC#N.
What is the InChIKey of oxalonitrile;toluene;hydrobromide?
The InChIKey is YDADYUGGCIGPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2N2.BrH/c1-7-5-3-2-4-6-7;3-1-2-4;/h2-6H,1H3;;1H.
What are the key properties of oxalonitrile;toluene;hydrobromide?
oxalonitrile;toluene;hydrobromide has a molecular weight of 225.09 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxalonitrile;toluene;hydrobromide is sourced from PubChem (CID 67898075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).