2-methyl-4H-benzimidazole-4-carbaldehyde

C9H8N2O — CID 174247241

IUPAC2-methyl-4H-benzimidazole-4-carbaldehyde
SMILESCC1=NC2=CC=CC(C=O)C2=N1
InChIInChI=1S/C9H8N2O/c1-6-10-8-4-2-3-7(5-12)9(8)11-6/h2-5,7H,1H3
InChIKeyKCIAOHBAKUIIPA-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.13
Rot. Bonds1

About 2-methyl-4H-benzimidazole-4-carbaldehyde

2-methyl-4H-benzimidazole-4-carbaldehyde (PubChem CID 174247241) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-methyl-4H-benzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-4H-benzimidazole-4-carbaldehyde
PubChem CID174247241
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name2-methyl-4H-benzimidazole-4-carbaldehyde
SMILESCC1=NC2=CC=CC(C=O)C2=N1
InChIInChI=1S/C9H8N2O/c1-6-10-8-4-2-3-7(5-12)9(8)11-6/h2-5,7H,1H3
InChIKeyKCIAOHBAKUIIPA-UHFFFAOYSA-N
XLogP1.13
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.13
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 2-methyl-4H-benzimidazole-4-carbaldehyde?
The IUPAC name of 2-methyl-4H-benzimidazole-4-carbaldehyde (CID 174247241) is 2-methyl-4H-benzimidazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-4H-benzimidazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-4H-benzimidazole-4-carbaldehyde is CC1=NC2=CC=CC(C=O)C2=N1.
What is the InChIKey of 2-methyl-4H-benzimidazole-4-carbaldehyde?
The InChIKey is KCIAOHBAKUIIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-6-10-8-4-2-3-7(5-12)9(8)11-6/h2-5,7H,1H3.
What are the key properties of 2-methyl-4H-benzimidazole-4-carbaldehyde?
2-methyl-4H-benzimidazole-4-carbaldehyde has a molecular weight of 160.18 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-benzimidazole-4-carbaldehyde is sourced from PubChem (CID 174247241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).