2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde

C8H8N4O — CID 82901948

IUPAC2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde
SMILESCn1cncc1-c1ncc(C=O)[nH]1
InChIInChI=1S/C8H8N4O/c1-12-5-9-3-7(12)8-10-2-6(4-13)11-8/h2-5H,1H3,(H,10,11)
InChIKeyNTCZMLBUXQBESB-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.62
Rot. Bonds2

About 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde

2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 82901948) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde
PubChem CID82901948
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde
SMILESCn1cncc1-c1ncc(C=O)[nH]1
InChIInChI=1S/C8H8N4O/c1-12-5-9-3-7(12)8-10-2-6(4-13)11-8/h2-5H,1H3,(H,10,11)
InChIKeyNTCZMLBUXQBESB-UHFFFAOYSA-N
XLogP0.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde (CID 82901948) is 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde is Cn1cncc1-c1ncc(C=O)[nH]1.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is NTCZMLBUXQBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-12-5-9-3-7(12)8-10-2-6(4-13)11-8/h2-5H,1H3,(H,10,11).
What are the key properties of 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde?
2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 82901948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).