3-cyano-2-fluoroprop-2-enoic acid

C4H2FNO2 — CID 154428442

IUPAC3-cyano-2-fluoroprop-2-enoic acid
SMILESN#CC=C(F)C(=O)O
InChIInChI=1S/C4H2FNO2/c5-3(1-2-6)4(7)8/h1H,(H,7,8)
InChIKeySAJHVDFBCPVJKC-UHFFFAOYSA-N
MW115.06 g/mol
LogP0.45
Rot. Bonds1

About 3-cyano-2-fluoroprop-2-enoic acid

3-cyano-2-fluoroprop-2-enoic acid (PubChem CID 154428442) has the molecular formula C4H2FNO2 and a molecular weight of 115.06 g/mol. Its IUPAC name is 3-cyano-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-2-fluoroprop-2-enoic acid
PubChem CID154428442
Molecular FormulaC4H2FNO2
Molecular Weight115.06 g/mol
Exact Mass115.01
IUPAC Name3-cyano-2-fluoroprop-2-enoic acid
SMILESN#CC=C(F)C(=O)O
InChIInChI=1S/C4H2FNO2/c5-3(1-2-6)4(7)8/h1H,(H,7,8)
InChIKeySAJHVDFBCPVJKC-UHFFFAOYSA-N
XLogP0.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.06
LogP ≤ 50.45
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 3-cyano-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-cyano-2-fluoroprop-2-enoic acid (CID 154428442) is 3-cyano-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-cyano-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-cyano-2-fluoroprop-2-enoic acid is N#CC=C(F)C(=O)O.
What is the InChIKey of 3-cyano-2-fluoroprop-2-enoic acid?
The InChIKey is SAJHVDFBCPVJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2FNO2/c5-3(1-2-6)4(7)8/h1H,(H,7,8).
What are the key properties of 3-cyano-2-fluoroprop-2-enoic acid?
3-cyano-2-fluoroprop-2-enoic acid has a molecular weight of 115.06 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 154428442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).