CID 73212798

C19H14FFeNO+2 — CID 73212798

IUPAC—
SMILESO=C1Nc2ccc(F)cc2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H9FNO.C5H5.Fe/c15-10-5-6-13-11(8-10)12(14(17)16-13)7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-8H,(H,16,17);1-5H;/q;;+2/b12-7+;;
InChIKeyKODUDIXRNTXWPK-CURPJKDSSA-N
MW347.17 g/mol
LogP3.59
Rot. Bonds1

About CID 73212798

CID 73212798 (PubChem CID 73212798) has the molecular formula C19H14FFeNO+2 and a molecular weight of 347.17 g/mol.

Molecular Properties

Compound NameCID 73212798
PubChem CID73212798
Molecular FormulaC19H14FFeNO+2
Molecular Weight347.17 g/mol
Exact Mass347.04
IUPAC Name—
SMILESO=C1Nc2ccc(F)cc2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H9FNO.C5H5.Fe/c15-10-5-6-13-11(8-10)12(14(17)16-13)7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-8H,(H,16,17);1-5H;/q;;+2/b12-7+;;
InChIKeyKODUDIXRNTXWPK-CURPJKDSSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 73212798?
The IUPAC name of CID 73212798 (CID 73212798) is not available.
What is the SMILES notation for CID 73212798?
The canonical SMILES for CID 73212798 is O=C1Nc2ccc(F)cc2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 73212798?
The InChIKey is KODUDIXRNTXWPK-CURPJKDSSA-N. The full InChI is InChI=1S/C14H9FNO.C5H5.Fe/c15-10-5-6-13-11(8-10)12(14(17)16-13)7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-8H,(H,16,17);1-5H;/q;;+2/b12-7+;;.
What are the key properties of CID 73212798?
CID 73212798 has a molecular weight of 347.17 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73212798 is sourced from PubChem (CID 73212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).