5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid

C9H7ClFNO2 — CID 169477696

IUPAC5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C=CCCl)cnc1F
InChIInChI=1S/C9H7ClFNO2/c10-3-1-2-6-4-7(9(13)14)8(11)12-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyLAXDBOCBMZCLND-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.17
Rot. Bonds3

About 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid

5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid (PubChem CID 169477696) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
PubChem CID169477696
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C=CCCl)cnc1F
InChIInChI=1S/C9H7ClFNO2/c10-3-1-2-6-4-7(9(13)14)8(11)12-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyLAXDBOCBMZCLND-UHFFFAOYSA-N
XLogP2.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid (CID 169477696) is 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid is O=C(O)c1cc(C=CCCl)cnc1F.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid?
The InChIKey is LAXDBOCBMZCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-3-1-2-6-4-7(9(13)14)8(11)12-5-6/h1-2,4-5H,3H2,(H,13,14).
What are the key properties of 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid?
5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid has a molecular weight of 215.61 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 169477696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).