CID 54763715

C21H22FeN2O2+2 — CID 54763715

IUPAC—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1c1ccccc1/N=C/N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H17N2O2.C5H5.Fe/c1-18(2)11-17-15-10-5-4-7-13(15)12-8-6-9-14(12)16(19)20-3;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b17-11+;;
InChIKeyABUKEJRGZPXGIY-HSZLIDMQSA-N
MW390.26 g/mol
LogP3.22
Rot. Bonds4

About CID 54763715

CID 54763715 (PubChem CID 54763715) has the molecular formula C21H22FeN2O2+2 and a molecular weight of 390.26 g/mol.

Molecular Properties

Compound NameCID 54763715
PubChem CID54763715
Molecular FormulaC21H22FeN2O2+2
Molecular Weight390.26 g/mol
Exact Mass390.10
IUPAC Name—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1c1ccccc1/N=C/N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H17N2O2.C5H5.Fe/c1-18(2)11-17-15-10-5-4-7-13(15)12-8-6-9-14(12)16(19)20-3;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b17-11+;;
InChIKeyABUKEJRGZPXGIY-HSZLIDMQSA-N
XLogP3.22
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 54763715 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate
CID 129095723
CID 54763716
CID 54763716

Frequently Asked Questions

What is the IUPAC name of CID 54763715?
The IUPAC name of CID 54763715 (CID 54763715) is not available.
What is the SMILES notation for CID 54763715?
The canonical SMILES for CID 54763715 is COC(=O)[C]1[CH][CH][CH][C]1c1ccccc1/N=C/N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 54763715?
The InChIKey is ABUKEJRGZPXGIY-HSZLIDMQSA-N. The full InChI is InChI=1S/C16H17N2O2.C5H5.Fe/c1-18(2)11-17-15-10-5-4-7-13(15)12-8-6-9-14(12)16(19)20-3;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b17-11+;;.
What are the key properties of CID 54763715?
CID 54763715 has a molecular weight of 390.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54763715 is sourced from PubChem (CID 54763715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).