ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate

C12H13N3O2 — CID 72739560

IUPACethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11(14-15-13)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyIWCSICOOSMIHMK-UHFFFAOYSA-N
MW231.25 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate

ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate (PubChem CID 72739560) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
PubChem CID72739560
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11(14-15-13)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyIWCSICOOSMIHMK-UHFFFAOYSA-N
XLogP3.21
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.21
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate (CID 72739560) is ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(C)cc1)N=[N+]=[N-].
What is the InChIKey of ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is IWCSICOOSMIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)11(14-15-13)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate?
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 72739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).