CID 11119775

C17H15FeN+2 — CID 11119775

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncc2)[CH]1.[Fe+2]
InChIInChI=1S/C12H10N.C5H5.Fe/c1-2-4-11(3-1)5-6-12-7-9-13-10-8-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b6-5+;;
InChIKeyMTEQHKQLOMGABT-TXOOBNKBSA-N
MW289.16 g/mol
LogP3.52
Rot. Bonds2

About CID 11119775

CID 11119775 (PubChem CID 11119775) has the molecular formula C17H15FeN+2 and a molecular weight of 289.16 g/mol.

Molecular Properties

Compound NameCID 11119775
PubChem CID11119775
Molecular FormulaC17H15FeN+2
Molecular Weight289.16 g/mol
Exact Mass289.05
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncc2)[CH]1.[Fe+2]
InChIInChI=1S/C12H10N.C5H5.Fe/c1-2-4-11(3-1)5-6-12-7-9-13-10-8-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b6-5+;;
InChIKeyMTEQHKQLOMGABT-TXOOBNKBSA-N
XLogP3.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11119775?
The IUPAC name of CID 11119775 (CID 11119775) is not available.
What is the SMILES notation for CID 11119775?
The canonical SMILES for CID 11119775 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncc2)[CH]1.[Fe+2].
What is the InChIKey of CID 11119775?
The InChIKey is MTEQHKQLOMGABT-TXOOBNKBSA-N. The full InChI is InChI=1S/C12H10N.C5H5.Fe/c1-2-4-11(3-1)5-6-12-7-9-13-10-8-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b6-5+;;.
What are the key properties of CID 11119775?
CID 11119775 has a molecular weight of 289.16 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11119775 is sourced from PubChem (CID 11119775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).