ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate

C11H12ClFN2O3 — CID 123180025

IUPACethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(OC)c(F)c1
InChIInChI=1S/C11H12ClFN2O3/c1-3-18-11(16)10(12)15-14-7-4-5-9(17-2)8(13)6-7/h4-6,10H,3H2,1-2H3/b15-14+
InChIKeyAKDYCKBICSORKZ-CCEZHUSRSA-N
MW274.68 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate

ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate (PubChem CID 123180025) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate
PubChem CID123180025
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Nameethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(OC)c(F)c1
InChIInChI=1S/C11H12ClFN2O3/c1-3-18-11(16)10(12)15-14-7-4-5-9(17-2)8(13)6-7/h4-6,10H,3H2,1-2H3/b15-14+
InChIKeyAKDYCKBICSORKZ-CCEZHUSRSA-N
XLogP3.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate?
The IUPAC name of ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate (CID 123180025) is ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate.
What is the SMILES notation for ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate?
The canonical SMILES for ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate is CCOC(=O)C(Cl)/N=N/c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate?
The InChIKey is AKDYCKBICSORKZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-3-18-11(16)10(12)15-14-7-4-5-9(17-2)8(13)6-7/h4-6,10H,3H2,1-2H3/b15-14+.
What are the key properties of ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate?
ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate has a molecular weight of 274.68 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[(3-fluoro-4-methoxyphenyl)diazenyl]acetate is sourced from PubChem (CID 123180025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).