CID 134898678

C13H13FeNO — CID 134898678

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2=NCCO2)[CH]1.[Fe]
InChIInChI=1S/C8H8NO.C5H5.Fe/c1-2-4-7(3-1)8-9-5-6-10-8;1-2-4-5-3-1;/h1-4H,5-6H2;1-5H;
InChIKeyNCIPXDCUUYJESF-UHFFFAOYSA-N
MW255.10 g/mol
LogP1.84
Rot. Bonds1

About CID 134898678

CID 134898678 (PubChem CID 134898678) has the molecular formula C13H13FeNO and a molecular weight of 255.10 g/mol.

Molecular Properties

Compound NameCID 134898678
PubChem CID134898678
Molecular FormulaC13H13FeNO
Molecular Weight255.10 g/mol
Exact Mass255.03
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2=NCCO2)[CH]1.[Fe]
InChIInChI=1S/C8H8NO.C5H5.Fe/c1-2-4-7(3-1)8-9-5-6-10-8;1-2-4-5-3-1;/h1-4H,5-6H2;1-5H;
InChIKeyNCIPXDCUUYJESF-UHFFFAOYSA-N
XLogP1.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 134898678?
The IUPAC name of CID 134898678 (CID 134898678) is not available.
What is the SMILES notation for CID 134898678?
The canonical SMILES for CID 134898678 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2=NCCO2)[CH]1.[Fe].
What is the InChIKey of CID 134898678?
The InChIKey is NCIPXDCUUYJESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO.C5H5.Fe/c1-2-4-7(3-1)8-9-5-6-10-8;1-2-4-5-3-1;/h1-4H,5-6H2;1-5H;.
What are the key properties of CID 134898678?
CID 134898678 has a molecular weight of 255.10 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898678 is sourced from PubChem (CID 134898678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).