1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde

C9H12N2O — CID 83383303

IUPAC1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde
SMILESCn1c(C=O)nc2c1CCCC2
InChIInChI=1S/C9H12N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h6H,2-5H2,1H3
InChIKeyQNJGGBCYTQGESG-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.11
Rot. Bonds1

About 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde

1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde (PubChem CID 83383303) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde
PubChem CID83383303
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde
SMILESCn1c(C=O)nc2c1CCCC2
InChIInChI=1S/C9H12N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h6H,2-5H2,1H3
InChIKeyQNJGGBCYTQGESG-UHFFFAOYSA-N
XLogP1.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde?
The IUPAC name of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde (CID 83383303) is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde is Cn1c(C=O)nc2c1CCCC2.
What is the InChIKey of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde?
The InChIKey is QNJGGBCYTQGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde?
1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde has a molecular weight of 164.21 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-2-carbaldehyde is sourced from PubChem (CID 83383303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).