4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid

C8H10N2O2 — CID 11030183

IUPAC4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12)
InChIKeyLQXRWFGXMQZLIV-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.60
Rot. Bonds1

About 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid

4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid (PubChem CID 11030183) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
PubChem CID11030183
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12)
InChIKeyLQXRWFGXMQZLIV-UHFFFAOYSA-N
XLogP0.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid (CID 11030183) is 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid is O=C(O)C1CCc2nc[nH]c2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is LQXRWFGXMQZLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).