carbon monoxide;chromium;ethyl azepine-1-carboxylate

C12H11CrNO5 — CID 11055716

IUPACcarbon monoxide;chromium;ethyl azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C9H11NO2.3CO.Cr/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-8H,2H2,1H3;;;;
InChIKeyIAAUMCQBQFBTFG-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.93
Rot. Bonds1

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

carbon monoxide;chromium;ethyl azepine-1-carboxylate (PubChem CID 11055716) has the molecular formula C12H11CrNO5 and a molecular weight of 301.22 g/mol. Its IUPAC name is carbon monoxide;chromium;ethyl azepine-1-carboxylate.

Molecular Properties

Compound Namecarbon monoxide;chromium;ethyl azepine-1-carboxylate
PubChem CID11055716
Molecular FormulaC12H11CrNO5
Molecular Weight301.22 g/mol
Exact Mass301.00
IUPAC Namecarbon monoxide;chromium;ethyl azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C9H11NO2.3CO.Cr/c1-2-12-9(11)10-7-5-3-4-6-8-10;3*1-2;/h3-8H,2H2,1H3;;;;
InChIKeyIAAUMCQBQFBTFG-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 ≤ 500301.22
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'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chromium;ethyl azepine-1-carboxylate?
The IUPAC name of carbon monoxide;chromium;ethyl azepine-1-carboxylate (CID 11055716) is carbon monoxide;chromium;ethyl azepine-1-carboxylate.
What is the SMILES notation for carbon monoxide;chromium;ethyl azepine-1-carboxylate?
The canonical SMILES for carbon monoxide;chromium;ethyl azepine-1-carboxylate is CCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of carbon monoxide;chromium;ethyl azepine-1-carboxylate?
The InChIKey is IAAUMCQBQFBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.3CO.Cr/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;chromium;ethyl azepine-1-carboxylate?
carbon monoxide;chromium;ethyl azepine-1-carboxylate has a molecular weight of 301.22 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;chromium;ethyl azepine-1-carboxylate is sourced from PubChem (CID 11055716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).