CID 53243292

C24H23FeN3O5+2 — CID 53243292

IUPAC—
SMILESCCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nn(CCO)c1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C19H18N3O5.C5H5.Fe/c1-2-27-19(24)16-17(13-5-3-4-6-13)20-21(11-12-23)18(16)14-7-9-15(10-8-14)22(25)26;1-2-4-5-3-1;/h3-10,23H,2,11-12H2,1H3;1-5H;/q;;+2
InChIKeyVNOJDBYVHQCSAF-UHFFFAOYSA-N
MW489.31 g/mol
LogP3.40
Rot. Bonds7

About CID 53243292

CID 53243292 (PubChem CID 53243292) has the molecular formula C24H23FeN3O5+2 and a molecular weight of 489.31 g/mol.

Molecular Properties

Compound NameCID 53243292
PubChem CID53243292
Molecular FormulaC24H23FeN3O5+2
Molecular Weight489.31 g/mol
Exact Mass489.10
IUPAC Name—
SMILESCCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nn(CCO)c1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C19H18N3O5.C5H5.Fe/c1-2-27-19(24)16-17(13-5-3-4-6-13)20-21(11-12-23)18(16)14-7-9-15(10-8-14)22(25)26;1-2-4-5-3-1;/h3-10,23H,2,11-12H2,1H3;1-5H;/q;;+2
InChIKeyVNOJDBYVHQCSAF-UHFFFAOYSA-N
XLogP3.40
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53243292?
The IUPAC name of CID 53243292 (CID 53243292) is not available.
What is the SMILES notation for CID 53243292?
The canonical SMILES for CID 53243292 is CCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nn(CCO)c1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53243292?
The InChIKey is VNOJDBYVHQCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3O5.C5H5.Fe/c1-2-27-19(24)16-17(13-5-3-4-6-13)20-21(11-12-23)18(16)14-7-9-15(10-8-14)22(25)26;1-2-4-5-3-1;/h3-10,23H,2,11-12H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 53243292?
CID 53243292 has a molecular weight of 489.31 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53243292 is sourced from PubChem (CID 53243292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).