1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium

C7H8N2O2 — CID 134910243

IUPAC1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILES[O-][N+]1=CN(O)C2C=CC=CC21
InChIInChI=1S/C7H8N2O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-7,10H
InChIKeyYJZNYUCMOJIKTB-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.09
Rot. Bonds

About 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium

1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (PubChem CID 134910243) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
PubChem CID134910243
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILES[O-][N+]1=CN(O)C2C=CC=CC21
InChIInChI=1S/C7H8N2O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-7,10H
InChIKeyYJZNYUCMOJIKTB-UHFFFAOYSA-N
XLogP0.09
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
CID 134989802
2-Ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
CID 134989878

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The IUPAC name of 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (CID 134910243) is 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The canonical SMILES for 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is [O-][N+]1=CN(O)C2C=CC=CC21.
What is the InChIKey of 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The InChIKey is YJZNYUCMOJIKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-7,10H.
What are the key properties of 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium has a molecular weight of 152.15 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 134910243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).