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

C12H6FNO3 — CID 71871341

IUPAC2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESN#CC(=Cc1cc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C12H6FNO3/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H,15,16)
InChIKeyNEXLARCYOAJYAJ-UHFFFAOYSA-N
MW231.18 g/mol
LogP2.56
Rot. Bonds2

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

2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid (PubChem CID 71871341) has the molecular formula C12H6FNO3 and a molecular weight of 231.18 g/mol. Its IUPAC name is 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid
PubChem CID71871341
Molecular FormulaC12H6FNO3
Molecular Weight231.18 g/mol
Exact Mass231.03
IUPAC Name2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESN#CC(=Cc1cc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C12H6FNO3/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H,15,16)
InChIKeyNEXLARCYOAJYAJ-UHFFFAOYSA-N
XLogP2.56
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 52.56
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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Related Compounds

2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
CID 71997115
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 136527895
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
5-fluoro-1-benzofuran-2-carbaldehyde
CID 10844747
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
(5-fluoro-1-benzofuran-2-yl) hydrogen carbonate
CID 69363266
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
2-cyano-3-(5,6-dimethyl-1-benzofuran-2-yl)-N-methylprop-2-enamide
CID 71977104
2-cyano-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoic acid
CID 89405416
2,2-difluoro-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114726024
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
2-[(E)-4-chlorobut-1-enyl]-5-fluoro-1-benzofuran
CID 114735224

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid (CID 71871341) is 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid is N#CC(=Cc1cc2cc(F)ccc2o1)C(=O)O.
What is the InChIKey of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is NEXLARCYOAJYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FNO3/c13-9-1-2-11-7(3-9)4-10(17-11)5-8(6-14)12(15)16/h1-5H,(H,15,16).
What are the key properties of 2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid?
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 231.18 g/mol, XLogP of 2.56, 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-enoic acid is sourced from PubChem (CID 71871341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).