cyclobutadiene;iron;methyl azepine-1-carboxylate

C12H13FeNO2 — CID 134989242

IUPACcyclobutadiene;iron;methyl azepine-1-carboxylate
SMILESC1=CC=C1.COC(=O)N1C=CC=CC=C1.[Fe]
InChIInChI=1S/C8H9NO2.C4H4.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;1-2-4-3-1;/h2-7H,1H3;1-4H;
InChIKeyZVQHVQQBHGCORH-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.76
Rot. Bonds

About cyclobutadiene;iron;methyl azepine-1-carboxylate

cyclobutadiene;iron;methyl azepine-1-carboxylate (PubChem CID 134989242) has the molecular formula C12H13FeNO2 and a molecular weight of 259.09 g/mol. Its IUPAC name is cyclobutadiene;iron;methyl azepine-1-carboxylate.

Molecular Properties

Compound Namecyclobutadiene;iron;methyl azepine-1-carboxylate
PubChem CID134989242
Molecular FormulaC12H13FeNO2
Molecular Weight259.09 g/mol
Exact Mass259.03
IUPAC Namecyclobutadiene;iron;methyl azepine-1-carboxylate
SMILESC1=CC=C1.COC(=O)N1C=CC=CC=C1.[Fe]
InChIInChI=1S/C8H9NO2.C4H4.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;1-2-4-3-1;/h2-7H,1H3;1-4H;
InChIKeyZVQHVQQBHGCORH-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutadiene;iron;methyl azepine-1-carboxylate?
The IUPAC name of cyclobutadiene;iron;methyl azepine-1-carboxylate (CID 134989242) is cyclobutadiene;iron;methyl azepine-1-carboxylate.
What is the SMILES notation for cyclobutadiene;iron;methyl azepine-1-carboxylate?
The canonical SMILES for cyclobutadiene;iron;methyl azepine-1-carboxylate is C1=CC=C1.COC(=O)N1C=CC=CC=C1.[Fe].
What is the InChIKey of cyclobutadiene;iron;methyl azepine-1-carboxylate?
The InChIKey is ZVQHVQQBHGCORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C4H4.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;1-2-4-3-1;/h2-7H,1H3;1-4H;.
What are the key properties of cyclobutadiene;iron;methyl azepine-1-carboxylate?
cyclobutadiene;iron;methyl azepine-1-carboxylate has a molecular weight of 259.09 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutadiene;iron;methyl azepine-1-carboxylate is sourced from PubChem (CID 134989242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).