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

C8H7FN2O2 — CID 139392133

IUPAC(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid
SMILESNc1ccc(F)nc1/C=C/C(=O)O
InChIInChI=1S/C8H7FN2O2/c9-7-3-1-5(10)6(11-7)2-4-8(12)13/h1-4H,10H2,(H,12,13)/b4-2+
InChIKeyHBFXONYMSDHKGW-DUXPYHPUSA-N
MW182.15 g/mol
LogP0.90
Rot. Bonds2

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

(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid (PubChem CID 139392133) has the molecular formula C8H7FN2O2 and a molecular weight of 182.15 g/mol. Its IUPAC name is (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid
PubChem CID139392133
Molecular FormulaC8H7FN2O2
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid
SMILESNc1ccc(F)nc1/C=C/C(=O)O
InChIInChI=1S/C8H7FN2O2/c9-7-3-1-5(10)6(11-7)2-4-8(12)13/h1-4H,10H2,(H,12,13)/b4-2+
InChIKeyHBFXONYMSDHKGW-DUXPYHPUSA-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'}

Analyze (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-amino-6-fluoro-2-pyridinyl)but-3-enoate
CID 170500518
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 169460349
(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 134227179
2-(4-aminobut-1-enyl)-6-fluoropyridin-3-amine
CID 170486598
tert-butyl N-[3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169467128
6-fluoro-2-(methyliminomethyl)pyridin-3-amine
CID 168895480
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid (CID 139392133) is (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid is Nc1ccc(F)nc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid?
The InChIKey is HBFXONYMSDHKGW-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H7FN2O2/c9-7-3-1-5(10)6(11-7)2-4-8(12)13/h1-4H,10H2,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid?
(E)-3-(3-amino-6-fluoro-2-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 (E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 139392133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).