1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium

C8H10N2O2 — CID 134989802

IUPAC1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILESCC1=[N+]([O-])C2C=CC=CC2N1O
InChIInChI=1S/C8H10N2O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-5,7-8,11H,1H3
InChIKeyBPHWKVSKLITJGW-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.48
Rot. Bonds

About 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium

1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (PubChem CID 134989802) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
PubChem CID134989802
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILESCC1=[N+]([O-])C2C=CC=CC2N1O
InChIInChI=1S/C8H10N2O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-5,7-8,11H,1H3
InChIKeyBPHWKVSKLITJGW-UHFFFAOYSA-N
XLogP0.48
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.48
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-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
CID 134910243
2-Ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
CID 134989878
1,2-Dimethyl-3a,7a-dihydrobenzimidazole
CID 57550427
2-Ethyl-1-methyl-3a,7a-dihydrobenzimidazole
CID 59197950
1-Cyclopropyl-2-methyl-3a,7a-dihydrobenzimidazole
CID 89012739
2-Methyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
CID 89144272
1,2-Dimethyl-3a,7a-dihydrobenzimidazole;ethane
CID 91124359
1-Iodo-2-methyl-3a,7a-dihydrobenzimidazole
CID 132138701
2-Ethyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
CID 138525825
Ethane;2-ethyl-1-propyl-3a,7a-dihydrobenzimidazole
CID 142020205
1,2-Dimethyl-3a,7a-dihydrobenzimidazole;ethane
CID 143637437
1,2-Dimethyl-3a,7a-dihydrobenzimidazole;ethane;vanadium
CID 158623767

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The IUPAC name of 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (CID 134989802) is 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The canonical SMILES for 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is CC1=[N+]([O-])C2C=CC=CC2N1O.
What is the InChIKey of 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The InChIKey is BPHWKVSKLITJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-5,7-8,11H,1H3.
What are the key properties of 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium has a molecular weight of 166.18 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 134989802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).