ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate

C11H10FNO4 — CID 142575733

IUPACethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10FNO4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2H2,1H3/b6-4+
InChIKeyRKTABWRRGPQHDR-GQCTYLIASA-N
MW239.20 g/mol
LogP2.31
Rot. Bonds4

About ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate

ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate (PubChem CID 142575733) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate
PubChem CID142575733
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Nameethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10FNO4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2H2,1H3/b6-4+
InChIKeyRKTABWRRGPQHDR-GQCTYLIASA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate (CID 142575733) is ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate?
The InChIKey is RKTABWRRGPQHDR-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10FNO4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate has a molecular weight of 239.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 142575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).