iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine

C12H12FeN4 — CID 139070385

IUPACiron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine
SMILESC(=N/CC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Fe+2]
InChIInChI=1S/C12H12N4.Fe/c1-3-11(15-5-1)9-13-7-8-14-10-12-4-2-6-16-12;/h1-6,9-10H,7-8H2;/q-2;+2/b13-9+,14-10+;
InChIKeyCYNCUBNNHXYCGK-ALGRVRKVSA-N
MW268.10 g/mol
LogP1.14
Rot. Bonds5

About iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine

iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine (PubChem CID 139070385) has the molecular formula C12H12FeN4 and a molecular weight of 268.10 g/mol. Its IUPAC name is iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine.

Molecular Properties

Compound Nameiron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine
PubChem CID139070385
Molecular FormulaC12H12FeN4
Molecular Weight268.10 g/mol
Exact Mass268.04
IUPAC Nameiron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine
SMILESC(=N/CC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Fe+2]
InChIInChI=1S/C12H12N4.Fe/c1-3-11(15-5-1)9-13-7-8-14-10-12-4-2-6-16-12;/h1-6,9-10H,7-8H2;/q-2;+2/b13-9+,14-10+;
InChIKeyCYNCUBNNHXYCGK-ALGRVRKVSA-N
XLogP1.14
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine?
The IUPAC name of iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine (CID 139070385) is iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine.
What is the SMILES notation for iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine?
The canonical SMILES for iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine is C(=N/CC/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Fe+2].
What is the InChIKey of iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine?
The InChIKey is CYNCUBNNHXYCGK-ALGRVRKVSA-N. The full InChI is InChI=1S/C12H12N4.Fe/c1-3-11(15-5-1)9-13-7-8-14-10-12-4-2-6-16-12;/h1-6,9-10H,7-8H2;/q-2;+2/b13-9+,14-10+;.
What are the key properties of iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine?
iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine has a molecular weight of 268.10 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]methanimine is sourced from PubChem (CID 139070385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).