CID 87258767

C11H15BrMgO3 — CID 87258767

IUPAC—
SMILESBr.COc1cc[c-]cc1.[CH-]1OCCCO1.[Mg+2]
InChIInChI=1S/C7H7O.C4H7O2.BrH.Mg/c1-8-7-5-3-2-4-6-7;1-2-5-4-6-3-1;;/h3-6H,1H3;4H,1-3H2;1H;/q2*-1;;+2
InChIKeyLDCFJRLFEPDRFG-UHFFFAOYSA-N
MW299.45 g/mol
LogP2.24
Rot. Bonds1

About CID 87258767

CID 87258767 (PubChem CID 87258767) has the molecular formula C11H15BrMgO3 and a molecular weight of 299.45 g/mol.

Molecular Properties

Compound NameCID 87258767
PubChem CID87258767
Molecular FormulaC11H15BrMgO3
Molecular Weight299.45 g/mol
Exact Mass298.01
IUPAC Name—
SMILESBr.COc1cc[c-]cc1.[CH-]1OCCCO1.[Mg+2]
InChIInChI=1S/C7H7O.C4H7O2.BrH.Mg/c1-8-7-5-3-2-4-6-7;1-2-5-4-6-3-1;;/h3-6H,1H3;4H,1-3H2;1H;/q2*-1;;+2
InChIKeyLDCFJRLFEPDRFG-UHFFFAOYSA-N
XLogP2.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87258767?
The IUPAC name of CID 87258767 (CID 87258767) is not available.
What is the SMILES notation for CID 87258767?
The canonical SMILES for CID 87258767 is Br.COc1cc[c-]cc1.[CH-]1OCCCO1.[Mg+2].
What is the InChIKey of CID 87258767?
The InChIKey is LDCFJRLFEPDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O.C4H7O2.BrH.Mg/c1-8-7-5-3-2-4-6-7;1-2-5-4-6-3-1;;/h3-6H,1H3;4H,1-3H2;1H;/q2*-1;;+2.
What are the key properties of CID 87258767?
CID 87258767 has a molecular weight of 299.45 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87258767 is sourced from PubChem (CID 87258767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).