2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde

C10H11N2O+ — CID 89178950

IUPAC2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
SMILESC[n+]1cn(CC=O)c2ccccc21
InChIInChI=1S/C10H11N2O/c1-11-8-12(6-7-13)10-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3/q+1
InChIKeyOIPLXDIRZILTRU-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.66
Rot. Bonds2

About 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde

2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde (PubChem CID 89178950) has the molecular formula C10H11N2O+ and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
PubChem CID89178950
Molecular FormulaC10H11N2O+
Molecular Weight175.21 g/mol
Exact Mass175.09
IUPAC Name2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
SMILESC[n+]1cn(CC=O)c2ccccc21
InChIInChI=1S/C10H11N2O/c1-11-8-12(6-7-13)10-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3/q+1
InChIKeyOIPLXDIRZILTRU-UHFFFAOYSA-N
XLogP0.66
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde (CID 89178950) is 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde is C[n+]1cn(CC=O)c2ccccc21.
What is the InChIKey of 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde?
The InChIKey is OIPLXDIRZILTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O/c1-11-8-12(6-7-13)10-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3/q+1.
What are the key properties of 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde?
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde has a molecular weight of 175.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde is sourced from PubChem (CID 89178950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).