CID 10879451

C12H12ClFe — CID 10879451

IUPAC—
SMILESCc1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C7H7Cl.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5H,1H3;1-5H;
InChIKeyXEDBRDMTVSWXFC-UHFFFAOYSA-N
MW247.53 g/mol
LogP3.67
Rot. Bonds

About CID 10879451

CID 10879451 (PubChem CID 10879451) has the molecular formula C12H12ClFe and a molecular weight of 247.53 g/mol.

Molecular Properties

Compound NameCID 10879451
PubChem CID10879451
Molecular FormulaC12H12ClFe
Molecular Weight247.53 g/mol
Exact Mass247.00
IUPAC Name—
SMILESCc1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C7H7Cl.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5H,1H3;1-5H;
InChIKeyXEDBRDMTVSWXFC-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 10879451?
The IUPAC name of CID 10879451 (CID 10879451) is not available.
What is the SMILES notation for CID 10879451?
The canonical SMILES for CID 10879451 is Cc1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 10879451?
The InChIKey is XEDBRDMTVSWXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5H,1H3;1-5H;.
What are the key properties of CID 10879451?
CID 10879451 has a molecular weight of 247.53 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10879451 is sourced from PubChem (CID 10879451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).