methyl 2-azido-2-(4-methylphenyl)acetate

C10H11N3O2 — CID 134907872

IUPACmethyl 2-azido-2-(4-methylphenyl)acetate
SMILESCOC(=O)C(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C10H11N3O2/c1-7-3-5-8(6-4-7)9(12-13-11)10(14)15-2/h3-6,9H,1-2H3
InChIKeyCUFHEJNVWLEJBC-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-azido-2-(4-methylphenyl)acetate

methyl 2-azido-2-(4-methylphenyl)acetate (PubChem CID 134907872) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl 2-azido-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-azido-2-(4-methylphenyl)acetate
PubChem CID134907872
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-azido-2-(4-methylphenyl)acetate
SMILESCOC(=O)C(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C10H11N3O2/c1-7-3-5-8(6-4-7)9(12-13-11)10(14)15-2/h3-6,9H,1-2H3
InChIKeyCUFHEJNVWLEJBC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-(4-methylphenyl)acetate?
The IUPAC name of methyl 2-azido-2-(4-methylphenyl)acetate (CID 134907872) is methyl 2-azido-2-(4-methylphenyl)acetate.
What is the SMILES notation for methyl 2-azido-2-(4-methylphenyl)acetate?
The canonical SMILES for methyl 2-azido-2-(4-methylphenyl)acetate is COC(=O)C(N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of methyl 2-azido-2-(4-methylphenyl)acetate?
The InChIKey is CUFHEJNVWLEJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-3-5-8(6-4-7)9(12-13-11)10(14)15-2/h3-6,9H,1-2H3.
What are the key properties of methyl 2-azido-2-(4-methylphenyl)acetate?
methyl 2-azido-2-(4-methylphenyl)acetate has a molecular weight of 205.22 g/mol, XLogP of 2.52, 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-(4-methylphenyl)acetate is sourced from PubChem (CID 134907872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).