methyl 4-(1-azidoethyl)benzoate

C10H11N3O2 — CID 86240144

IUPACmethyl 4-(1-azidoethyl)benzoate
SMILESCOC(=O)c1ccc(C(C)N=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O2/c1-7(12-13-11)8-3-5-9(6-4-8)10(14)15-2/h3-7H,1-2H3
InChIKeyPNYJDKRGKXPKRX-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-(1-azidoethyl)benzoate

methyl 4-(1-azidoethyl)benzoate (PubChem CID 86240144) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl 4-(1-azidoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-azidoethyl)benzoate
PubChem CID86240144
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl 4-(1-azidoethyl)benzoate
SMILESCOC(=O)c1ccc(C(C)N=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O2/c1-7(12-13-11)8-3-5-9(6-4-8)10(14)15-2/h3-7H,1-2H3
InChIKeyPNYJDKRGKXPKRX-UHFFFAOYSA-N
XLogP2.84
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-azidoethyl)benzoate?
The IUPAC name of methyl 4-(1-azidoethyl)benzoate (CID 86240144) is methyl 4-(1-azidoethyl)benzoate.
What is the SMILES notation for methyl 4-(1-azidoethyl)benzoate?
The canonical SMILES for methyl 4-(1-azidoethyl)benzoate is COC(=O)c1ccc(C(C)N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-(1-azidoethyl)benzoate?
The InChIKey is PNYJDKRGKXPKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7(12-13-11)8-3-5-9(6-4-8)10(14)15-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(1-azidoethyl)benzoate?
methyl 4-(1-azidoethyl)benzoate has a molecular weight of 205.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-azidoethyl)benzoate is sourced from PubChem (CID 86240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).