2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide

C12H7FN2O2 — CID 71997115

IUPAC2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
SMILESN#CC(=Cc1cc2cc(F)ccc2o1)C(N)=O
InChIInChI=1S/C12H7FN2O2/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H2,15,16)
InChIKeyOTIQCZUBFDEQMS-UHFFFAOYSA-N
MW230.20 g/mol
LogP1.96
Rot. Bonds2

About 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide

2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide (PubChem CID 71997115) has the molecular formula C12H7FN2O2 and a molecular weight of 230.20 g/mol. Its IUPAC name is 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
PubChem CID71997115
Molecular FormulaC12H7FN2O2
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
SMILESN#CC(=Cc1cc2cc(F)ccc2o1)C(N)=O
InChIInChI=1S/C12H7FN2O2/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H2,15,16)
InChIKeyOTIQCZUBFDEQMS-UHFFFAOYSA-N
XLogP1.96
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide (CID 71997115) is 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide is N#CC(=Cc1cc2cc(F)ccc2o1)C(N)=O.
What is the InChIKey of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide?
The InChIKey is OTIQCZUBFDEQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H2,15,16).
What are the key properties of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide?
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide has a molecular weight of 230.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 71997115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).