nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine

C13H14N4Ni — CID 3082082

IUPACnickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine
SMILESC(=N/CCC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2]
InChIInChI=1S/C13H14N4.Ni/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13;/h1-2,4-5,8-11H,3,6-7H2;/q-2;+2/b14-10+,15-11+;
InChIKeyVZMUCBCYODPERU-WBUWCPLMSA-N
MW284.98 g/mol
LogP1.53
Rot. Bonds6

About nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine

nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine (PubChem CID 3082082) has the molecular formula C13H14N4Ni and a molecular weight of 284.98 g/mol. Its IUPAC name is nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine.

Molecular Properties

Compound Namenickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine
PubChem CID3082082
Molecular FormulaC13H14N4Ni
Molecular Weight284.98 g/mol
Exact Mass284.06
IUPAC Namenickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine
SMILESC(=N/CCC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2]
InChIInChI=1S/C13H14N4.Ni/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13;/h1-2,4-5,8-11H,3,6-7H2;/q-2;+2/b14-10+,15-11+;
InChIKeyVZMUCBCYODPERU-WBUWCPLMSA-N
XLogP1.53
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.98
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine?
The IUPAC name of nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine (CID 3082082) is nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine.
What is the SMILES notation for nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine?
The canonical SMILES for nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine is C(=N/CCC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2].
What is the InChIKey of nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine?
The InChIKey is VZMUCBCYODPERU-WBUWCPLMSA-N. The full InChI is InChI=1S/C13H14N4.Ni/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13;/h1-2,4-5,8-11H,3,6-7H2;/q-2;+2/b14-10+,15-11+;.
What are the key properties of nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine?
nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine has a molecular weight of 284.98 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);1-pyrrol-1-id-2-yl-N-[3-(pyrrol-1-id-2-ylmethylideneamino)propyl]methanimine is sourced from PubChem (CID 3082082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).