methyl 4-(2-azidoacetyl)benzoate

C10H9N3O3 — CID 71414038

IUPACmethyl 4-(2-azidoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CN=[N+]=[N-])cc1
InChIInChI=1S/C10H9N3O3/c1-16-10(15)8-4-2-7(3-5-8)9(14)6-12-13-11/h2-5H,6H2,1H3
InChIKeyGFUKRPRHIXTRCH-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.97
Rot. Bonds4

About methyl 4-(2-azidoacetyl)benzoate

methyl 4-(2-azidoacetyl)benzoate (PubChem CID 71414038) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 4-(2-azidoacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-azidoacetyl)benzoate
PubChem CID71414038
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Namemethyl 4-(2-azidoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CN=[N+]=[N-])cc1
InChIInChI=1S/C10H9N3O3/c1-16-10(15)8-4-2-7(3-5-8)9(14)6-12-13-11/h2-5H,6H2,1H3
InChIKeyGFUKRPRHIXTRCH-UHFFFAOYSA-N
XLogP1.97
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-azidoacetyl)benzoate?
The IUPAC name of methyl 4-(2-azidoacetyl)benzoate (CID 71414038) is methyl 4-(2-azidoacetyl)benzoate.
What is the SMILES notation for methyl 4-(2-azidoacetyl)benzoate?
The canonical SMILES for methyl 4-(2-azidoacetyl)benzoate is COC(=O)c1ccc(C(=O)CN=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-(2-azidoacetyl)benzoate?
The InChIKey is GFUKRPRHIXTRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-10(15)8-4-2-7(3-5-8)9(14)6-12-13-11/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(2-azidoacetyl)benzoate?
methyl 4-(2-azidoacetyl)benzoate has a molecular weight of 219.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-azidoacetyl)benzoate is sourced from PubChem (CID 71414038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).