CID 10639868

C17H15ClFeO+2 — CID 10639868

IUPAC—
SMILESOC([C]1[CH][CH][CH][CH]1)c1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H10ClO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,12,14H;1-5H;/q;;+2
InChIKeySNECLMQKROFNDU-UHFFFAOYSA-N
MW326.60 g/mol
LogP3.80
Rot. Bonds2

About CID 10639868

CID 10639868 (PubChem CID 10639868) has the molecular formula C17H15ClFeO+2 and a molecular weight of 326.60 g/mol.

Molecular Properties

Compound NameCID 10639868
PubChem CID10639868
Molecular FormulaC17H15ClFeO+2
Molecular Weight326.60 g/mol
Exact Mass326.01
IUPAC Name—
SMILESOC([C]1[CH][CH][CH][CH]1)c1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H10ClO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,12,14H;1-5H;/q;;+2
InChIKeySNECLMQKROFNDU-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 10639868?
The IUPAC name of CID 10639868 (CID 10639868) is not available.
What is the SMILES notation for CID 10639868?
The canonical SMILES for CID 10639868 is OC([C]1[CH][CH][CH][CH]1)c1ccccc1Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10639868?
The InChIKey is SNECLMQKROFNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,12,14H;1-5H;/q;;+2.
What are the key properties of CID 10639868?
CID 10639868 has a molecular weight of 326.60 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10639868 is sourced from PubChem (CID 10639868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).