2-azido-3-methylbenzaldehyde

C8H7N3O — CID 14085175

IUPAC2-azido-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1N=[N+]=[N-]
InChIInChI=1S/C8H7N3O/c1-6-3-2-4-7(5-12)8(6)10-11-9/h2-5H,1H3
InChIKeyJXLXOOGBLHLSIS-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.75
Rot. Bonds2

About 2-azido-3-methylbenzaldehyde

2-azido-3-methylbenzaldehyde (PubChem CID 14085175) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-azido-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-azido-3-methylbenzaldehyde
PubChem CID14085175
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-azido-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1N=[N+]=[N-]
InChIInChI=1S/C8H7N3O/c1-6-3-2-4-7(5-12)8(6)10-11-9/h2-5H,1H3
InChIKeyJXLXOOGBLHLSIS-UHFFFAOYSA-N
XLogP2.75
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-azido-3-methylbenzaldehyde 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-azido-3-methylbenzaldehyde?
The IUPAC name of 2-azido-3-methylbenzaldehyde (CID 14085175) is 2-azido-3-methylbenzaldehyde.
What is the SMILES notation for 2-azido-3-methylbenzaldehyde?
The canonical SMILES for 2-azido-3-methylbenzaldehyde is Cc1cccc(C=O)c1N=[N+]=[N-].
What is the InChIKey of 2-azido-3-methylbenzaldehyde?
The InChIKey is JXLXOOGBLHLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-6-3-2-4-7(5-12)8(6)10-11-9/h2-5H,1H3.
What are the key properties of 2-azido-3-methylbenzaldehyde?
2-azido-3-methylbenzaldehyde has a molecular weight of 161.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-methylbenzaldehyde is sourced from PubChem (CID 14085175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).