(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate

C8H10N2O2 — CID 51511573

IUPAC(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate
SMILESO=C([O-])[C@@H]1CCc2[nH+]c[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)/t5-/m1/s1
InChIKeyLQXRWFGXMQZLIV-RXMQYKEDSA-N
MW166.18 g/mol
LogP-1.32
Rot. Bonds1

About (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate

(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate (PubChem CID 51511573) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate
PubChem CID51511573
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate
SMILESO=C([O-])[C@@H]1CCc2[nH+]c[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)/t5-/m1/s1
InChIKeyLQXRWFGXMQZLIV-RXMQYKEDSA-N
XLogP-1.32
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate?
The IUPAC name of (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate (CID 51511573) is (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate?
The canonical SMILES for (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate is O=C([O-])[C@@H]1CCc2[nH+]c[nH]c2C1.
What is the InChIKey of (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate?
The InChIKey is LQXRWFGXMQZLIV-RXMQYKEDSA-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)/t5-/m1/s1.
What are the key properties of (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate?
(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate has a molecular weight of 166.18 g/mol, XLogP of -1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 51511573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).