carbon monoxide;ethyl azepine-1-carboxylate;iron

C12H11FeNO5 — CID 12865394

IUPACcarbon monoxide;ethyl azepine-1-carboxylate;iron
SMILESCCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H11NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-8H,2H2,1H3;;;;
InChIKeySSDOKZJSUOGQOQ-UHFFFAOYSA-N
MW305.07 g/mol
LogP1.93
Rot. Bonds1

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

carbon monoxide;ethyl azepine-1-carboxylate;iron (PubChem CID 12865394) has the molecular formula C12H11FeNO5 and a molecular weight of 305.07 g/mol. Its IUPAC name is carbon monoxide;ethyl azepine-1-carboxylate;iron.

Molecular Properties

Compound Namecarbon monoxide;ethyl azepine-1-carboxylate;iron
PubChem CID12865394
Molecular FormulaC12H11FeNO5
Molecular Weight305.07 g/mol
Exact Mass305.00
IUPAC Namecarbon monoxide;ethyl azepine-1-carboxylate;iron
SMILESCCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H11NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-8H,2H2,1H3;;;;
InChIKeySSDOKZJSUOGQOQ-UHFFFAOYSA-N
XLogP1.93
TPSA89.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 51.93
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;ethyl azepine-1-carboxylate;iron?
The IUPAC name of carbon monoxide;ethyl azepine-1-carboxylate;iron (CID 12865394) is carbon monoxide;ethyl azepine-1-carboxylate;iron.
What is the SMILES notation for carbon monoxide;ethyl azepine-1-carboxylate;iron?
The canonical SMILES for carbon monoxide;ethyl azepine-1-carboxylate;iron is CCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;ethyl azepine-1-carboxylate;iron?
The InChIKey is SSDOKZJSUOGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-8H,2H2,1H3;;;;.
What are the key properties of carbon monoxide;ethyl azepine-1-carboxylate;iron?
carbon monoxide;ethyl azepine-1-carboxylate;iron has a molecular weight of 305.07 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethyl azepine-1-carboxylate;iron is sourced from PubChem (CID 12865394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).