bromonickel;cyclohexa-3,5-diene-1,3-diamine

C6H9BrN2Ni- — CID 87399380

IUPACbromonickel;cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=C[C-](N)C1.[Ni]Br
InChIInChI=1S/C6H9N2.BrH.Ni/c7-5-2-1-3-6(8)4-5;;/h1-3H,4,7-8H2;1H;/q-1;;+1/p-1
InChIKeyRULYUDJULLQEKO-UHFFFAOYSA-M
MW247.75 g/mol
LogP1.12
Rot. Bonds

About bromonickel;cyclohexa-3,5-diene-1,3-diamine

bromonickel;cyclohexa-3,5-diene-1,3-diamine (PubChem CID 87399380) has the molecular formula C6H9BrN2Ni- and a molecular weight of 247.75 g/mol. Its IUPAC name is bromonickel;cyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Namebromonickel;cyclohexa-3,5-diene-1,3-diamine
PubChem CID87399380
Molecular FormulaC6H9BrN2Ni-
Molecular Weight247.75 g/mol
Exact Mass245.93
IUPAC Namebromonickel;cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=C[C-](N)C1.[Ni]Br
InChIInChI=1S/C6H9N2.BrH.Ni/c7-5-2-1-3-6(8)4-5;;/h1-3H,4,7-8H2;1H;/q-1;;+1/p-1
InChIKeyRULYUDJULLQEKO-UHFFFAOYSA-M
XLogP1.12
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromonickel;cyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of bromonickel;cyclohexa-3,5-diene-1,3-diamine (CID 87399380) is bromonickel;cyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for bromonickel;cyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for bromonickel;cyclohexa-3,5-diene-1,3-diamine is NC1=CC=C[C-](N)C1.[Ni]Br.
What is the InChIKey of bromonickel;cyclohexa-3,5-diene-1,3-diamine?
The InChIKey is RULYUDJULLQEKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2.BrH.Ni/c7-5-2-1-3-6(8)4-5;;/h1-3H,4,7-8H2;1H;/q-1;;+1/p-1.
What are the key properties of bromonickel;cyclohexa-3,5-diene-1,3-diamine?
bromonickel;cyclohexa-3,5-diene-1,3-diamine has a molecular weight of 247.75 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromonickel;cyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 87399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).