methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate

C11H7FINO2 — CID 102229220

IUPACmethyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(F)cccc1I
InChIInChI=1S/C11H7FINO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5+
InChIKeyAFAOTEOTLUHFAA-FNORWQNLSA-N
MW331.08 g/mol
LogP2.51
Rot. Bonds2

About methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate

methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate (PubChem CID 102229220) has the molecular formula C11H7FINO2 and a molecular weight of 331.08 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
PubChem CID102229220
Molecular FormulaC11H7FINO2
Molecular Weight331.08 g/mol
Exact Mass330.95
IUPAC Namemethyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(F)cccc1I
InChIInChI=1S/C11H7FINO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5+
InChIKeyAFAOTEOTLUHFAA-FNORWQNLSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate (CID 102229220) is methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1c(F)cccc1I.
What is the InChIKey of methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate?
The InChIKey is AFAOTEOTLUHFAA-FNORWQNLSA-N. The full InChI is InChI=1S/C11H7FINO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5+.
What are the key properties of methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate has a molecular weight of 331.08 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate is sourced from PubChem (CID 102229220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).