ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate

C11H9FN2O4 — CID 134653637

IUPACethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9FN2O4/c1-2-18-11(15)5-7-3-9(12)8(6-13)10(4-7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyGUVYYQKUCUZVOT-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate

ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate (PubChem CID 134653637) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate
PubChem CID134653637
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Nameethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9FN2O4/c1-2-18-11(15)5-7-3-9(12)8(6-13)10(4-7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyGUVYYQKUCUZVOT-UHFFFAOYSA-N
XLogP1.71
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate (CID 134653637) is ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate is CCOC(=O)Cc1cc(F)c(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate?
The InChIKey is GUVYYQKUCUZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-2-18-11(15)5-7-3-9(12)8(6-13)10(4-7)14(16)17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate?
ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate has a molecular weight of 252.20 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-fluoro-5-nitrophenyl)acetate is sourced from PubChem (CID 134653637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).