CID 66553833

C21H21FeNO2+2 — CID 66553833

IUPAC—
SMILESCC(=O)c1ccccc1NCCC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H16NO2.C5H5.Fe/c1-12(18)14-8-4-5-9-15(14)17-11-10-16(19)13-6-2-3-7-13;1-2-4-5-3-1;/h2-9,17H,10-11H2,1H3;1-5H;/q;;+2
InChIKeyYGRLEZPFNODJPI-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.68
Rot. Bonds6

About CID 66553833

CID 66553833 (PubChem CID 66553833) has the molecular formula C21H21FeNO2+2 and a molecular weight of 375.25 g/mol.

Molecular Properties

Compound NameCID 66553833
PubChem CID66553833
Molecular FormulaC21H21FeNO2+2
Molecular Weight375.25 g/mol
Exact Mass375.09
IUPAC Name—
SMILESCC(=O)c1ccccc1NCCC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H16NO2.C5H5.Fe/c1-12(18)14-8-4-5-9-15(14)17-11-10-16(19)13-6-2-3-7-13;1-2-4-5-3-1;/h2-9,17H,10-11H2,1H3;1-5H;/q;;+2
InChIKeyYGRLEZPFNODJPI-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66553833?
The IUPAC name of CID 66553833 (CID 66553833) is not available.
What is the SMILES notation for CID 66553833?
The canonical SMILES for CID 66553833 is CC(=O)c1ccccc1NCCC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 66553833?
The InChIKey is YGRLEZPFNODJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2.C5H5.Fe/c1-12(18)14-8-4-5-9-15(14)17-11-10-16(19)13-6-2-3-7-13;1-2-4-5-3-1;/h2-9,17H,10-11H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 66553833?
CID 66553833 has a molecular weight of 375.25 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66553833 is sourced from PubChem (CID 66553833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).