methyl 4-(azidomethyl)benzoate

C9H9N3O2 — CID 11240942

IUPACmethyl 4-(azidomethyl)benzoate
SMILESCOC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-4-2-7(3-5-8)6-11-12-10/h2-5H,6H2,1H3
InChIKeyWPYTUYIOZGWZJN-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-(azidomethyl)benzoate

methyl 4-(azidomethyl)benzoate (PubChem CID 11240942) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 4-(azidomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(azidomethyl)benzoate
PubChem CID11240942
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl 4-(azidomethyl)benzoate
SMILESCOC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-4-2-7(3-5-8)6-11-12-10/h2-5H,6H2,1H3
InChIKeyWPYTUYIOZGWZJN-UHFFFAOYSA-N
XLogP2.28
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.28
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-(azidomethyl)benzoate?
The IUPAC name of methyl 4-(azidomethyl)benzoate (CID 11240942) is methyl 4-(azidomethyl)benzoate.
What is the SMILES notation for methyl 4-(azidomethyl)benzoate?
The canonical SMILES for methyl 4-(azidomethyl)benzoate is COC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-(azidomethyl)benzoate?
The InChIKey is WPYTUYIOZGWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9(13)8-4-2-7(3-5-8)6-11-12-10/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(azidomethyl)benzoate?
methyl 4-(azidomethyl)benzoate has a molecular weight of 191.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azidomethyl)benzoate is sourced from PubChem (CID 11240942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).