(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid

C10H6FNO2 — CID 5388687

IUPAC(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1F)C(=O)O
InChIInChI=1S/C10H6FNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKeyDESWKKYKBFHUTI-VMPITWQZSA-N
MW191.16 g/mol
LogP1.82
Rot. Bonds2

About (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid (PubChem CID 5388687) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid
PubChem CID5388687
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1F)C(=O)O
InChIInChI=1S/C10H6FNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKeyDESWKKYKBFHUTI-VMPITWQZSA-N
XLogP1.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid (CID 5388687) is (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid is N#C/C(=C\c1ccccc1F)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid?
The InChIKey is DESWKKYKBFHUTI-VMPITWQZSA-N. The full InChI is InChI=1S/C10H6FNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+.
What are the key properties of (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid has a molecular weight of 191.16 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 5388687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).