methyl benzoate azide

C8H8N3O2- — CID 161139797

IUPACmethyl benzoate azide
SMILESCOC(=O)c1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C8H8O2.N3/c1-10-8(9)7-5-3-2-4-6-7;1-3-2/h2-6H,1H3;/q;-1
InChIKeyUNHABJQIQIRXDX-UHFFFAOYSA-N
MW178.17 g/mol
LogP2.34
Rot. Bonds1

About methyl benzoate azide

methyl benzoate azide (PubChem CID 161139797) has the molecular formula C8H8N3O2- and a molecular weight of 178.17 g/mol. Its IUPAC name is methyl benzoate azide.

Molecular Properties

Compound Namemethyl benzoate azide
PubChem CID161139797
Molecular FormulaC8H8N3O2-
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Namemethyl benzoate azide
SMILESCOC(=O)c1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C8H8O2.N3/c1-10-8(9)7-5-3-2-4-6-7;1-3-2/h2-6H,1H3;/q;-1
InChIKeyUNHABJQIQIRXDX-UHFFFAOYSA-N
XLogP2.34
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
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CID 142226695
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CID 158093995
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Frequently Asked Questions

What is the IUPAC name of methyl benzoate azide?
The IUPAC name of methyl benzoate azide (CID 161139797) is methyl benzoate azide.
What is the SMILES notation for methyl benzoate azide?
The canonical SMILES for methyl benzoate azide is COC(=O)c1ccccc1.[N-]=[N+]=[N-].
What is the InChIKey of methyl benzoate azide?
The InChIKey is UNHABJQIQIRXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.N3/c1-10-8(9)7-5-3-2-4-6-7;1-3-2/h2-6H,1H3;/q;-1.
What are the key properties of methyl benzoate azide?
methyl benzoate azide has a molecular weight of 178.17 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate azide is sourced from PubChem (CID 161139797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).