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

C9H12N2O2 — CID 134989878

IUPAC2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILESCCC1=[N+]([O-])C2C=CC=CC2N1O
InChIInChI=1S/C9H12N2O2/c1-2-9-10(12)7-5-3-4-6-8(7)11(9)13/h3-8,12H,2H2,1H3
InChIKeyNFCUBFWOSCNLDV-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.87
Rot. Bonds1

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

2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (PubChem CID 134989878) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
PubChem CID134989878
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
SMILESCCC1=[N+]([O-])C2C=CC=CC2N1O
InChIInChI=1S/C9H12N2O2/c1-2-9-10(12)7-5-3-4-6-8(7)11(9)13/h3-8,12H,2H2,1H3
InChIKeyNFCUBFWOSCNLDV-UHFFFAOYSA-N
XLogP0.87
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.87
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
1-Hydroxy-2-methyl-3-oxido-3a,7a-dihydrobenzimidazol-3-ium
CID 134989802
1,2-Dimethyl-3a,7a-dihydrobenzimidazole
CID 57550427
2-Ethyl-1-methyl-3a,7a-dihydrobenzimidazole
CID 59197950
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
2-Ethyl-1-propyl-3a,7a-dihydrobenzimidazole
CID 142020206

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The IUPAC name of 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium (CID 134989878) is 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The canonical SMILES for 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is CCC1=[N+]([O-])C2C=CC=CC2N1O.
What is the InChIKey of 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
The InChIKey is NFCUBFWOSCNLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-9-10(12)7-5-3-4-6-8(7)11(9)13/h3-8,12H,2H2,1H3.
What are the key properties of 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium?
2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium has a molecular weight of 180.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hydroxy-3-oxido-3a,7a-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 134989878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).