methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate

C12H15N3O2 — CID 18423002

IUPACmethyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-6-4-9(5-7-10)8-14-15-13/h4-7H,8H2,1-3H3
InChIKeyISRYTAYWRNKLJR-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate

methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate (PubChem CID 18423002) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate
PubChem CID18423002
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-6-4-9(5-7-10)8-14-15-13/h4-7H,8H2,1-3H3
InChIKeyISRYTAYWRNKLJR-UHFFFAOYSA-N
XLogP2.95
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.95
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-[4-(azidomethyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate (CID 18423002) is methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate?
The InChIKey is ISRYTAYWRNKLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-6-4-9(5-7-10)8-14-15-13/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate?
methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate has a molecular weight of 233.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azidomethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 18423002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).