lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane

C10H14BLiO2 — CID 23706475

IUPAClithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane
SMILESC[B-]1(c2ccccc2)OCCCO1.[Li+]
InChIInChI=1S/C10H14BO2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;/q-1;+1
InChIKeyGKXCHJNYVPTZFM-UHFFFAOYSA-N
MW183.97 g/mol
LogP-1.59
Rot. Bonds1

About lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane

lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane (PubChem CID 23706475) has the molecular formula C10H14BLiO2 and a molecular weight of 183.97 g/mol. Its IUPAC name is lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane.

Molecular Properties

Compound Namelithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane
PubChem CID23706475
Molecular FormulaC10H14BLiO2
Molecular Weight183.97 g/mol
Exact Mass184.12
IUPAC Namelithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane
SMILESC[B-]1(c2ccccc2)OCCCO1.[Li+]
InChIInChI=1S/C10H14BO2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;/q-1;+1
InChIKeyGKXCHJNYVPTZFM-UHFFFAOYSA-N
XLogP-1.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.97
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane?
The IUPAC name of lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane (CID 23706475) is lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane.
What is the SMILES notation for lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane?
The canonical SMILES for lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane is C[B-]1(c2ccccc2)OCCCO1.[Li+].
What is the InChIKey of lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane?
The InChIKey is GKXCHJNYVPTZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BO2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;/q-1;+1.
What are the key properties of lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane?
lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane has a molecular weight of 183.97 g/mol, XLogP of -1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane is sourced from PubChem (CID 23706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).