carbon monoxide;methyl azepine-1-carboxylate;ruthenium

C11H9NO5Ru — CID 134916003

IUPACcarbon monoxide;methyl azepine-1-carboxylate;ruthenium
SMILESCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru]
InChIInChI=1S/C8H9NO2.3CO.Ru/c1-11-8(10)9-6-4-2-3-5-7-9;3*1-2;/h2-7H,1H3;;;;
InChIKeySGLWGAIDTCURCR-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.54
Rot. Bonds

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

carbon monoxide;methyl azepine-1-carboxylate;ruthenium (PubChem CID 134916003) has the molecular formula C11H9NO5Ru and a molecular weight of 336.27 g/mol. Its IUPAC name is carbon monoxide;methyl azepine-1-carboxylate;ruthenium.

Molecular Properties

Compound Namecarbon monoxide;methyl azepine-1-carboxylate;ruthenium
PubChem CID134916003
Molecular FormulaC11H9NO5Ru
Molecular Weight336.27 g/mol
Exact Mass336.95
IUPAC Namecarbon monoxide;methyl azepine-1-carboxylate;ruthenium
SMILESCOC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru]
InChIInChI=1S/C8H9NO2.3CO.Ru/c1-11-8(10)9-6-4-2-3-5-7-9;3*1-2;/h2-7H,1H3;;;;
InChIKeySGLWGAIDTCURCR-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 ≤ 500336.27
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'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;methyl azepine-1-carboxylate;ruthenium?
The IUPAC name of carbon monoxide;methyl azepine-1-carboxylate;ruthenium (CID 134916003) is carbon monoxide;methyl azepine-1-carboxylate;ruthenium.
What is the SMILES notation for carbon monoxide;methyl azepine-1-carboxylate;ruthenium?
The canonical SMILES for carbon monoxide;methyl azepine-1-carboxylate;ruthenium is COC(=O)N1C=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].
What is the InChIKey of carbon monoxide;methyl azepine-1-carboxylate;ruthenium?
The InChIKey is SGLWGAIDTCURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.3CO.Ru/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;methyl azepine-1-carboxylate;ruthenium?
carbon monoxide;methyl azepine-1-carboxylate;ruthenium has a molecular weight of 336.27 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;methyl azepine-1-carboxylate;ruthenium is sourced from PubChem (CID 134916003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).