lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide

C12H20LiN — CID 87312091

IUPAClithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Li+]
InChIInChI=1S/C12H20N.Li/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;+1
InChIKeyPDSCXOYZDLWQTC-UHFFFAOYSA-N
MW185.24 g/mol
LogP0.41
Rot. Bonds

About lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide

lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide (PubChem CID 87312091) has the molecular formula C12H20LiN and a molecular weight of 185.24 g/mol. Its IUPAC name is lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide.

Molecular Properties

Compound Namelithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide
PubChem CID87312091
Molecular FormulaC12H20LiN
Molecular Weight185.24 g/mol
Exact Mass185.18
IUPAC Namelithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Li+]
InChIInChI=1S/C12H20N.Li/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;+1
InChIKeyPDSCXOYZDLWQTC-UHFFFAOYSA-N
XLogP0.41
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide?
The IUPAC name of lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide (CID 87312091) is lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide.
What is the SMILES notation for lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide?
The canonical SMILES for lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Li+].
What is the InChIKey of lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide?
The InChIKey is PDSCXOYZDLWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.Li/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;+1.
What are the key properties of lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide?
lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide has a molecular weight of 185.24 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide is sourced from PubChem (CID 87312091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).