CID 11740352

C13H14BrFe2O+4 — CID 11740352

IUPAC—
SMILESCCC(=O)[C]1[CH][CH][CH][CH]1.[Br-].[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+3]
InChIInChI=1S/C8H9O.C5H5.BrH.2Fe/c1-2-8(9)7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;1H;;/q;;;+2;+3/p-1
InChIKeyMVJIWTRXFHWDBF-UHFFFAOYSA-M
MW377.85 g/mol
LogP-0.61
Rot. Bonds2

About CID 11740352

CID 11740352 (PubChem CID 11740352) has the molecular formula C13H14BrFe2O+4 and a molecular weight of 377.85 g/mol.

Molecular Properties

Compound NameCID 11740352
PubChem CID11740352
Molecular FormulaC13H14BrFe2O+4
Molecular Weight377.85 g/mol
Exact Mass376.89
IUPAC Name—
SMILESCCC(=O)[C]1[CH][CH][CH][CH]1.[Br-].[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+3]
InChIInChI=1S/C8H9O.C5H5.BrH.2Fe/c1-2-8(9)7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;1H;;/q;;;+2;+3/p-1
InChIKeyMVJIWTRXFHWDBF-UHFFFAOYSA-M
XLogP-0.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 5-0.61
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 11740352?
The IUPAC name of CID 11740352 (CID 11740352) is not available.
What is the SMILES notation for CID 11740352?
The canonical SMILES for CID 11740352 is CCC(=O)[C]1[CH][CH][CH][CH]1.[Br-].[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+3].
What is the InChIKey of CID 11740352?
The InChIKey is MVJIWTRXFHWDBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9O.C5H5.BrH.2Fe/c1-2-8(9)7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;1H;;/q;;;+2;+3/p-1.
What are the key properties of CID 11740352?
CID 11740352 has a molecular weight of 377.85 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11740352 is sourced from PubChem (CID 11740352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).