1-bromocyclohexa-3,5-diene-1,3-diamine;nickel

C6H9BrN2Ni — CID 87399379

IUPAC1-bromocyclohexa-3,5-diene-1,3-diamine;nickel
SMILESNC1=CC=CC(N)(Br)C1.[Ni]
InChIInChI=1S/C6H9BrN2.Ni/c7-6(9)3-1-2-5(8)4-6;/h1-3H,4,8-9H2;
InChIKeyMKKAVFBNKCGXBW-UHFFFAOYSA-N
MW247.75 g/mol
LogP0.84
Rot. Bonds

About 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel

1-bromocyclohexa-3,5-diene-1,3-diamine;nickel (PubChem CID 87399379) has the molecular formula C6H9BrN2Ni and a molecular weight of 247.75 g/mol. Its IUPAC name is 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel.

Molecular Properties

Compound Name1-bromocyclohexa-3,5-diene-1,3-diamine;nickel
PubChem CID87399379
Molecular FormulaC6H9BrN2Ni
Molecular Weight247.75 g/mol
Exact Mass245.93
IUPAC Name1-bromocyclohexa-3,5-diene-1,3-diamine;nickel
SMILESNC1=CC=CC(N)(Br)C1.[Ni]
InChIInChI=1S/C6H9BrN2.Ni/c7-6(9)3-1-2-5(8)4-6;/h1-3H,4,8-9H2;
InChIKeyMKKAVFBNKCGXBW-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel?
The IUPAC name of 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel (CID 87399379) is 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel.
What is the SMILES notation for 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel?
The canonical SMILES for 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel is NC1=CC=CC(N)(Br)C1.[Ni].
What is the InChIKey of 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel?
The InChIKey is MKKAVFBNKCGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2.Ni/c7-6(9)3-1-2-5(8)4-6;/h1-3H,4,8-9H2;.
What are the key properties of 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel?
1-bromocyclohexa-3,5-diene-1,3-diamine;nickel has a molecular weight of 247.75 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohexa-3,5-diene-1,3-diamine;nickel is sourced from PubChem (CID 87399379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).