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

C12H12FN3O2 — CID 86601266

IUPACethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C)c(F)c1)N=[N+]=[N-]
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)11(15-16-14)7-9-5-4-8(2)10(13)6-9/h4-7H,3H2,1-2H3/b11-7-
InChIKeyKFYVJFATBJMVPG-XFFZJAGNSA-N
MW249.25 g/mol
LogP3.35
Rot. Bonds4

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

ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate (PubChem CID 86601266) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
PubChem CID86601266
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C)c(F)c1)N=[N+]=[N-]
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)11(15-16-14)7-9-5-4-8(2)10(13)6-9/h4-7H,3H2,1-2H3/b11-7-
InChIKeyKFYVJFATBJMVPG-XFFZJAGNSA-N
XLogP3.35
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.35
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 (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate (CID 86601266) is ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(C)c(F)c1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The InChIKey is KFYVJFATBJMVPG-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-18-12(17)11(15-16-14)7-9-5-4-8(2)10(13)6-9/h4-7H,3H2,1-2H3/b11-7-.
What are the key properties of ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate has a molecular weight of 249.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 86601266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).