CID 54579206

C18H17FeNO+2 — CID 54579206

IUPAC—
SMILESC/C(=N\c1cccc(O)c1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H12NO.C5H5.Fe/c1-10(11-5-2-3-6-11)14-12-7-4-8-13(15)9-12;1-2-4-5-3-1;/h2-9,15H,1H3;1-5H;/q;;+2/b14-10+;;
InChIKeyKXZRQHOEBQBNEV-YZEJZXAXSA-N
MW319.19 g/mol
LogP3.91
Rot. Bonds2

About CID 54579206

CID 54579206 (PubChem CID 54579206) has the molecular formula C18H17FeNO+2 and a molecular weight of 319.19 g/mol.

Molecular Properties

Compound NameCID 54579206
PubChem CID54579206
Molecular FormulaC18H17FeNO+2
Molecular Weight319.19 g/mol
Exact Mass319.06
IUPAC Name—
SMILESC/C(=N\c1cccc(O)c1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H12NO.C5H5.Fe/c1-10(11-5-2-3-6-11)14-12-7-4-8-13(15)9-12;1-2-4-5-3-1;/h2-9,15H,1H3;1-5H;/q;;+2/b14-10+;;
InChIKeyKXZRQHOEBQBNEV-YZEJZXAXSA-N
XLogP3.91
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 54579206?
The IUPAC name of CID 54579206 (CID 54579206) is not available.
What is the SMILES notation for CID 54579206?
The canonical SMILES for CID 54579206 is C/C(=N\c1cccc(O)c1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 54579206?
The InChIKey is KXZRQHOEBQBNEV-YZEJZXAXSA-N. The full InChI is InChI=1S/C13H12NO.C5H5.Fe/c1-10(11-5-2-3-6-11)14-12-7-4-8-13(15)9-12;1-2-4-5-3-1;/h2-9,15H,1H3;1-5H;/q;;+2/b14-10+;;.
What are the key properties of CID 54579206?
CID 54579206 has a molecular weight of 319.19 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54579206 is sourced from PubChem (CID 54579206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).