methyl 2-azido-2-phenylacetate

C9H9N3O2 — CID 12590753

IUPACmethyl 2-azido-2-phenylacetate
SMILESCOC(=O)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8(11-12-10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyNZNCXBRHPGUHDG-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-azido-2-phenylacetate

methyl 2-azido-2-phenylacetate (PubChem CID 12590753) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 2-azido-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-azido-2-phenylacetate
PubChem CID12590753
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl 2-azido-2-phenylacetate
SMILESCOC(=O)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8(11-12-10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyNZNCXBRHPGUHDG-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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 2-azido-2-phenylacetate?
The IUPAC name of methyl 2-azido-2-phenylacetate (CID 12590753) is methyl 2-azido-2-phenylacetate.
What is the SMILES notation for methyl 2-azido-2-phenylacetate?
The canonical SMILES for methyl 2-azido-2-phenylacetate is COC(=O)C(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 2-azido-2-phenylacetate?
The InChIKey is NZNCXBRHPGUHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9(13)8(11-12-10)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-azido-2-phenylacetate?
methyl 2-azido-2-phenylacetate has a molecular weight of 191.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-2-phenylacetate is sourced from PubChem (CID 12590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).