2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)

C14H21FeN2O3 — CID 78427510

IUPAC2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)
SMILESCc1cc(C2CCCCC2)n([O-])c(=O)c1.[Fe+3].[NH-]CC[O-]
InChIInChI=1S/C12H16NO2.C2H5NO.Fe/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h7-8,10H,2-6H2,1H3;3H,1-2H2;/q-1;-2;+3
InChIKeyDTUWKBDKPGJHPX-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.95
Rot. Bonds2

About 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)

2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+) (PubChem CID 78427510) has the molecular formula C14H21FeN2O3 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+).

Molecular Properties

Compound Name2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)
PubChem CID78427510
Molecular FormulaC14H21FeN2O3
Molecular Weight321.18 g/mol
Exact Mass321.09
IUPAC Name2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)
SMILESCc1cc(C2CCCCC2)n([O-])c(=O)c1.[Fe+3].[NH-]CC[O-]
InChIInChI=1S/C12H16NO2.C2H5NO.Fe/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h7-8,10H,2-6H2,1H3;3H,1-2H2;/q-1;-2;+3
InChIKeyDTUWKBDKPGJHPX-UHFFFAOYSA-N
XLogP1.95
TPSA91.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)?
The IUPAC name of 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+) (CID 78427510) is 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+).
What is the SMILES notation for 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)?
The canonical SMILES for 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+) is Cc1cc(C2CCCCC2)n([O-])c(=O)c1.[Fe+3].[NH-]CC[O-].
What is the InChIKey of 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)?
The InChIKey is DTUWKBDKPGJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2.C2H5NO.Fe/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h7-8,10H,2-6H2,1H3;3H,1-2H2;/q-1;-2;+3.
What are the key properties of 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+)?
2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+) has a molecular weight of 321.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azanidylethanolate;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;iron(3+) is sourced from PubChem (CID 78427510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).