lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid

C6H6LiNO3 — CID 135050968

IUPAClithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid
SMILES[CH2-]c1nc(C)c(C(=O)O)o1.[Li+]
InChIInChI=1S/C6H6NO3.Li/c1-3-5(6(8)9)10-4(2)7-3;/h2H2,1H3,(H,8,9);/q-1;+1
InChIKeyOFVJEMJLDNKUHG-UHFFFAOYSA-N
MW147.06 g/mol
LogP-2.13
Rot. Bonds1

About lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid

lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 135050968) has the molecular formula C6H6LiNO3 and a molecular weight of 147.06 g/mol. Its IUPAC name is lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Namelithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID135050968
Molecular FormulaC6H6LiNO3
Molecular Weight147.06 g/mol
Exact Mass147.05
IUPAC Namelithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid
SMILES[CH2-]c1nc(C)c(C(=O)O)o1.[Li+]
InChIInChI=1S/C6H6NO3.Li/c1-3-5(6(8)9)10-4(2)7-3;/h2H2,1H3,(H,8,9);/q-1;+1
InChIKeyOFVJEMJLDNKUHG-UHFFFAOYSA-N
XLogP-2.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.06
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid (CID 135050968) is lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid is [CH2-]c1nc(C)c(C(=O)O)o1.[Li+].
What is the InChIKey of lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is OFVJEMJLDNKUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO3.Li/c1-3-5(6(8)9)10-4(2)7-3;/h2H2,1H3,(H,8,9);/q-1;+1.
What are the key properties of lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid?
lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 147.06 g/mol, XLogP of -2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methanidyl-4-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 135050968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).