sodium 6-bromo-1H-benzimidazole-2-carboxylate

C8H4BrN2NaO2 — CID 155895894

IUPACsodium 6-bromo-1H-benzimidazole-2-carboxylate
SMILESO=C([O-])c1nc2ccc(Br)cc2[nH]1.[Na+]
InChIInChI=1S/C8H5BrN2O2.Na/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJQLJTOBJKJWTGM-UHFFFAOYSA-M
MW263.03 g/mol
LogP-2.31
Rot. Bonds1

About sodium 6-bromo-1H-benzimidazole-2-carboxylate

sodium 6-bromo-1H-benzimidazole-2-carboxylate (PubChem CID 155895894) has the molecular formula C8H4BrN2NaO2 and a molecular weight of 263.03 g/mol. Its IUPAC name is sodium 6-bromo-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namesodium 6-bromo-1H-benzimidazole-2-carboxylate
PubChem CID155895894
Molecular FormulaC8H4BrN2NaO2
Molecular Weight263.03 g/mol
Exact Mass261.94
IUPAC Namesodium 6-bromo-1H-benzimidazole-2-carboxylate
SMILESO=C([O-])c1nc2ccc(Br)cc2[nH]1.[Na+]
InChIInChI=1S/C8H5BrN2O2.Na/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJQLJTOBJKJWTGM-UHFFFAOYSA-M
XLogP-2.31
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.03
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 6-bromo-1H-benzimidazole-2-carboxylate?
The IUPAC name of sodium 6-bromo-1H-benzimidazole-2-carboxylate (CID 155895894) is sodium 6-bromo-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for sodium 6-bromo-1H-benzimidazole-2-carboxylate?
The canonical SMILES for sodium 6-bromo-1H-benzimidazole-2-carboxylate is O=C([O-])c1nc2ccc(Br)cc2[nH]1.[Na+].
What is the InChIKey of sodium 6-bromo-1H-benzimidazole-2-carboxylate?
The InChIKey is JQLJTOBJKJWTGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5BrN2O2.Na/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 6-bromo-1H-benzimidazole-2-carboxylate?
sodium 6-bromo-1H-benzimidazole-2-carboxylate has a molecular weight of 263.03 g/mol, XLogP of -2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-bromo-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 155895894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).