lithium 1H-benzimidazole-4-carboxylate

C8H5LiN2O2 — CID 141288016

IUPAClithium 1H-benzimidazole-4-carboxylate
SMILESO=C([O-])c1cccc2[nH]cnc12.[Li+]
InChIInChI=1S/C8H6N2O2.Li/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeySQPYXVIRWDJCOF-UHFFFAOYSA-M
MW168.08 g/mol
LogP-3.07
Rot. Bonds1

About lithium 1H-benzimidazole-4-carboxylate

lithium 1H-benzimidazole-4-carboxylate (PubChem CID 141288016) has the molecular formula C8H5LiN2O2 and a molecular weight of 168.08 g/mol. Its IUPAC name is lithium 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namelithium 1H-benzimidazole-4-carboxylate
PubChem CID141288016
Molecular FormulaC8H5LiN2O2
Molecular Weight168.08 g/mol
Exact Mass168.05
IUPAC Namelithium 1H-benzimidazole-4-carboxylate
SMILESO=C([O-])c1cccc2[nH]cnc12.[Li+]
InChIInChI=1S/C8H6N2O2.Li/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeySQPYXVIRWDJCOF-UHFFFAOYSA-M
XLogP-3.07
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-benzimidazole-4-carboxylic acid
CID 2771758
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442
N-cyclopropyl-1H-benzimidazole-4-carboxamide
CID 110700811
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397
N-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110700901
N-(4-fluorophenyl)-1H-benzimidazole-4-carboxamide
CID 110700914
N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 141151622
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
1-deuteriobenzimidazole-4-carboxylic acid
CID 175827342
N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
CID 110700889
sodium;1H-benzimidazole-4-sulfonic acid;hydride
CID 173431906
N-[4-(dimethylamino)phenyl]-1H-benzimidazole-4-carboxamide
CID 110700946

Frequently Asked Questions

What is the IUPAC name of lithium 1H-benzimidazole-4-carboxylate?
The IUPAC name of lithium 1H-benzimidazole-4-carboxylate (CID 141288016) is lithium 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for lithium 1H-benzimidazole-4-carboxylate?
The canonical SMILES for lithium 1H-benzimidazole-4-carboxylate is O=C([O-])c1cccc2[nH]cnc12.[Li+].
What is the InChIKey of lithium 1H-benzimidazole-4-carboxylate?
The InChIKey is SQPYXVIRWDJCOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2O2.Li/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of lithium 1H-benzimidazole-4-carboxylate?
lithium 1H-benzimidazole-4-carboxylate has a molecular weight of 168.08 g/mol, XLogP of -3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 141288016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).