carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron

C12H13FeNO5 — CID 54610361

IUPACcarbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron
SMILESCCOC(=O)N1C=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H13NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-5,7H,2,6,8H2,1H3;;;;
InChIKeyJUFJDUSWYBWZCB-UHFFFAOYSA-N
MW307.08 g/mol
LogP1.80
Rot. Bonds1

About carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron

carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron (PubChem CID 54610361) has the molecular formula C12H13FeNO5 and a molecular weight of 307.08 g/mol. Its IUPAC name is carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron.

Molecular Properties

Compound Namecarbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron
PubChem CID54610361
Molecular FormulaC12H13FeNO5
Molecular Weight307.08 g/mol
Exact Mass307.01
IUPAC Namecarbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron
SMILESCCOC(=O)N1C=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H13NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-5,7H,2,6,8H2,1H3;;;;
InChIKeyJUFJDUSWYBWZCB-UHFFFAOYSA-N
XLogP1.80
TPSA89.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.08
LogP ≤ 51.80
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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Related Compounds

ethyl 2-oxo-3H-azepine-1-carboxylate
CID 142847563
diethyl 2H-pyridine-1,3-dicarboxylate
CID 150449718
butan-2-yl 2H-pyridine-1-carboxylate;hydrochloride
CID 141284269
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
ethyl (3S,4R)-3-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
CID 59145083
ethyl 2-methylazepine-1-carboxylate
CID 571835
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate
CID 87581933

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron?
The IUPAC name of carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron (CID 54610361) is carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron.
What is the SMILES notation for carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron?
The canonical SMILES for carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron is CCOC(=O)N1C=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron?
The InChIKey is JUFJDUSWYBWZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.3CO.Fe/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-5,7H,2,6,8H2,1H3;;;;.
What are the key properties of carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron?
carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron has a molecular weight of 307.08 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethyl 2,3-dihydroazepine-1-carboxylate;iron is sourced from PubChem (CID 54610361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).