3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid

C8H7FN2O2 — CID 169460285

IUPAC3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESNc1cc(C=CC(=O)O)cnc1F
InChIInChI=1S/C8H7FN2O2/c9-8-6(10)3-5(4-11-8)1-2-7(12)13/h1-4H,10H2,(H,12,13)
InChIKeyFQDUVCMEPLHIKH-UHFFFAOYSA-N
MW182.15 g/mol
LogP0.90
Rot. Bonds2

About 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid

3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid (PubChem CID 169460285) has the molecular formula C8H7FN2O2 and a molecular weight of 182.15 g/mol. Its IUPAC name is 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
PubChem CID169460285
Molecular FormulaC8H7FN2O2
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESNc1cc(C=CC(=O)O)cnc1F
InChIInChI=1S/C8H7FN2O2/c9-8-6(10)3-5(4-11-8)1-2-7(12)13/h1-4H,10H2,(H,12,13)
InChIKeyFQDUVCMEPLHIKH-UHFFFAOYSA-N
XLogP0.90
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid (CID 169460285) is 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid is Nc1cc(C=CC(=O)O)cnc1F.
What is the InChIKey of 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is FQDUVCMEPLHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O2/c9-8-6(10)3-5(4-11-8)1-2-7(12)13/h1-4H,10H2,(H,12,13).
What are the key properties of 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid?
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 182.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).