methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate

C10H8FN3O2 — CID 54443494

IUPACmethyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)N=[N+]=[N-]
InChIInChI=1S/C10H8FN3O2/c1-16-10(15)9(13-14-12)6-7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyWPULPDIWLBMXAN-UHFFFAOYSA-N
MW221.19 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate

methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 54443494) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
PubChem CID54443494
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Namemethyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)N=[N+]=[N-]
InChIInChI=1S/C10H8FN3O2/c1-16-10(15)9(13-14-12)6-7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyWPULPDIWLBMXAN-UHFFFAOYSA-N
XLogP2.65
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 52.65
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 methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate (CID 54443494) is methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate is COC(=O)C(=Cc1ccc(F)cc1)N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is WPULPDIWLBMXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-16-10(15)9(13-14-12)6-7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate?
methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 221.19 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 54443494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).