benzyl 2-azidoacetate

C9H9N3O2 — CID 10921343

IUPACbenzyl 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OCc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-12-11-6-9(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFFHGCXRBGUYALU-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.04
Rot. Bonds4

About benzyl 2-azidoacetate

benzyl 2-azidoacetate (PubChem CID 10921343) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is benzyl 2-azidoacetate.

Molecular Properties

Compound Namebenzyl 2-azidoacetate
PubChem CID10921343
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namebenzyl 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OCc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-12-11-6-9(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFFHGCXRBGUYALU-UHFFFAOYSA-N
XLogP2.04
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 benzyl 2-azidoacetate 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 benzyl 2-azidoacetate?
The IUPAC name of benzyl 2-azidoacetate (CID 10921343) is benzyl 2-azidoacetate.
What is the SMILES notation for benzyl 2-azidoacetate?
The canonical SMILES for benzyl 2-azidoacetate is [N-]=[N+]=NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-azidoacetate?
The InChIKey is FFHGCXRBGUYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-12-11-6-9(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of benzyl 2-azidoacetate?
benzyl 2-azidoacetate has a molecular weight of 191.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-azidoacetate is sourced from PubChem (CID 10921343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).