CID 172680000

C10H14BrMg2NO — CID 172680000

IUPAC—
SMILESCN(C)CCOc1cc[c-]cc1.[Br-].[Mg+2].[Mg]
InChIInChI=1S/C10H14NO.BrH.2Mg/c1-11(2)8-9-12-10-6-4-3-5-7-10;;;/h4-7H,8-9H2,1-2H3;1H;;/q-1;;;+2/p-1
InChIKeyWVPVTYQQIWZKDQ-UHFFFAOYSA-M
MW292.74 g/mol
LogP-2.33
Rot. Bonds4

About CID 172680000

CID 172680000 (PubChem CID 172680000) has the molecular formula C10H14BrMg2NO and a molecular weight of 292.74 g/mol.

Molecular Properties

Compound NameCID 172680000
PubChem CID172680000
Molecular FormulaC10H14BrMg2NO
Molecular Weight292.74 g/mol
Exact Mass291.00
IUPAC Name—
SMILESCN(C)CCOc1cc[c-]cc1.[Br-].[Mg+2].[Mg]
InChIInChI=1S/C10H14NO.BrH.2Mg/c1-11(2)8-9-12-10-6-4-3-5-7-10;;;/h4-7H,8-9H2,1-2H3;1H;;/q-1;;;+2/p-1
InChIKeyWVPVTYQQIWZKDQ-UHFFFAOYSA-M
XLogP-2.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 172680000?
The IUPAC name of CID 172680000 (CID 172680000) is not available.
What is the SMILES notation for CID 172680000?
The canonical SMILES for CID 172680000 is CN(C)CCOc1cc[c-]cc1.[Br-].[Mg+2].[Mg].
What is the InChIKey of CID 172680000?
The InChIKey is WVPVTYQQIWZKDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO.BrH.2Mg/c1-11(2)8-9-12-10-6-4-3-5-7-10;;;/h4-7H,8-9H2,1-2H3;1H;;/q-1;;;+2/p-1.
What are the key properties of CID 172680000?
CID 172680000 has a molecular weight of 292.74 g/mol, XLogP of -2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172680000 is sourced from PubChem (CID 172680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).