3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde

C9H8N2O2 — CID 83874497

IUPAC3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
SMILESCn1c(=O)[nH]c2ccc(C=O)cc21
InChIInChI=1S/C9H8N2O2/c1-11-8-4-6(5-12)2-3-7(8)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyPCCILGYTEVLETL-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.68
Rot. Bonds1

About 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde

3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde (PubChem CID 83874497) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
PubChem CID83874497
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
SMILESCn1c(=O)[nH]c2ccc(C=O)cc21
InChIInChI=1S/C9H8N2O2/c1-11-8-4-6(5-12)2-3-7(8)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyPCCILGYTEVLETL-UHFFFAOYSA-N
XLogP0.68
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
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 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The IUPAC name of 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde (CID 83874497) is 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde is Cn1c(=O)[nH]c2ccc(C=O)cc21.
What is the InChIKey of 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The InChIKey is PCCILGYTEVLETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8-4-6(5-12)2-3-7(8)10-9(11)13/h2-5H,1H3,(H,10,13).
What are the key properties of 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 83874497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).