carbon monoxide;iron;methyl azepine-1-carboxylate

C11H9FeNO5 — CID 90481999

IUPACcarbon monoxide;iron;methyl azepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H9NO2.3CO.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;3*1-2;/h2-7H,1H3;;;;
InChIKeyQMUKJTLLWNDMJK-UHFFFAOYSA-N
MW291.04 g/mol
LogP1.54
Rot. Bonds

About carbon monoxide;iron;methyl azepine-1-carboxylate

carbon monoxide;iron;methyl azepine-1-carboxylate (PubChem CID 90481999) has the molecular formula C11H9FeNO5 and a molecular weight of 291.04 g/mol. Its IUPAC name is carbon monoxide;iron;methyl azepine-1-carboxylate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl azepine-1-carboxylate
PubChem CID90481999
Molecular FormulaC11H9FeNO5
Molecular Weight291.04 g/mol
Exact Mass290.98
IUPAC Namecarbon monoxide;iron;methyl azepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H9NO2.3CO.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;3*1-2;/h2-7H,1H3;;;;
InChIKeyQMUKJTLLWNDMJK-UHFFFAOYSA-N
XLogP1.54
TPSA89.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl azepine-1-carboxylate?
The IUPAC name of carbon monoxide;iron;methyl azepine-1-carboxylate (CID 90481999) is carbon monoxide;iron;methyl azepine-1-carboxylate.
What is the SMILES notation for carbon monoxide;iron;methyl azepine-1-carboxylate?
The canonical SMILES for carbon monoxide;iron;methyl azepine-1-carboxylate is COC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl azepine-1-carboxylate?
The InChIKey is QMUKJTLLWNDMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.3CO.Fe/c1-11-8(10)9-6-4-2-3-5-7-9;3*1-2;/h2-7H,1H3;;;;.
What are the key properties of carbon monoxide;iron;methyl azepine-1-carboxylate?
carbon monoxide;iron;methyl azepine-1-carboxylate has a molecular weight of 291.04 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl azepine-1-carboxylate is sourced from PubChem (CID 90481999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).