CID 88682413

C6H8BrMgNO — CID 88682413

IUPAC—
SMILESO=C1[CH-]CCC=CN1.[Br-].[Mg+2]
InChIInChI=1S/C6H8NO.BrH.Mg/c8-6-4-2-1-3-5-7-6;;/h3-5H,1-2H2,(H,7,8);1H;/q-1;;+2/p-1
InChIKeyIIJUZVAMNCDNTO-UHFFFAOYSA-M
MW214.34 g/mol
LogP-2.76
Rot. Bonds

About CID 88682413

CID 88682413 (PubChem CID 88682413) has the molecular formula C6H8BrMgNO and a molecular weight of 214.34 g/mol.

Molecular Properties

Compound NameCID 88682413
PubChem CID88682413
Molecular FormulaC6H8BrMgNO
Molecular Weight214.34 g/mol
Exact Mass212.96
IUPAC Name—
SMILESO=C1[CH-]CCC=CN1.[Br-].[Mg+2]
InChIInChI=1S/C6H8NO.BrH.Mg/c8-6-4-2-1-3-5-7-6;;/h3-5H,1-2H2,(H,7,8);1H;/q-1;;+2/p-1
InChIKeyIIJUZVAMNCDNTO-UHFFFAOYSA-M
XLogP-2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 88682413?
The IUPAC name of CID 88682413 (CID 88682413) is not available.
What is the SMILES notation for CID 88682413?
The canonical SMILES for CID 88682413 is O=C1[CH-]CCC=CN1.[Br-].[Mg+2].
What is the InChIKey of CID 88682413?
The InChIKey is IIJUZVAMNCDNTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO.BrH.Mg/c8-6-4-2-1-3-5-7-6;;/h3-5H,1-2H2,(H,7,8);1H;/q-1;;+2/p-1.
What are the key properties of CID 88682413?
CID 88682413 has a molecular weight of 214.34 g/mol, XLogP of -2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88682413 is sourced from PubChem (CID 88682413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).