lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole

C6H9ClLiNO — CID 15531439

IUPAClithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([CH-]Cl)=N1.[Li+]
InChIInChI=1S/C6H9ClNO.Li/c1-6(2)4-9-5(3-7)8-6;/h3H,4H2,1-2H3;/q-1;+1
InChIKeyNSGJMARCPCJLGD-UHFFFAOYSA-N
MW153.54 g/mol
LogP-1.40
Rot. Bonds1

About lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole

lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 15531439) has the molecular formula C6H9ClLiNO and a molecular weight of 153.54 g/mol. Its IUPAC name is lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Namelithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID15531439
Molecular FormulaC6H9ClLiNO
Molecular Weight153.54 g/mol
Exact Mass153.05
IUPAC Namelithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([CH-]Cl)=N1.[Li+]
InChIInChI=1S/C6H9ClNO.Li/c1-6(2)4-9-5(3-7)8-6;/h3H,4H2,1-2H3;/q-1;+1
InChIKeyNSGJMARCPCJLGD-UHFFFAOYSA-N
XLogP-1.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.54
LogP ≤ 5-1.40
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 lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole (CID 15531439) is lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([CH-]Cl)=N1.[Li+].
What is the InChIKey of lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is NSGJMARCPCJLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClNO.Li/c1-6(2)4-9-5(3-7)8-6;/h3H,4H2,1-2H3;/q-1;+1.
What are the key properties of lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole?
lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 153.54 g/mol, XLogP of -1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 15531439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).