(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid

C8H6ClF2N3O2 — CID 138663022

IUPAC(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc(F)c(Cl)cc1F)C(=O)O
InChIInChI=1S/C8H6ClF2N3O2/c1-3(8(15)16)13-14-7-5(10)2-4(9)6(11)12-7/h2H,1H3,(H,12,14)(H,15,16)/b13-3+
InChIKeyUMFNLUBEAROQTL-QLKAYGNNSA-N
MW249.60 g/mol
LogP1.89
Rot. Bonds3

About (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid

(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid (PubChem CID 138663022) has the molecular formula C8H6ClF2N3O2 and a molecular weight of 249.60 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid
PubChem CID138663022
Molecular FormulaC8H6ClF2N3O2
Molecular Weight249.60 g/mol
Exact Mass249.01
IUPAC Name(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc(F)c(Cl)cc1F)C(=O)O
InChIInChI=1S/C8H6ClF2N3O2/c1-3(8(15)16)13-14-7-5(10)2-4(9)6(11)12-7/h2H,1H3,(H,12,14)(H,15,16)/b13-3+
InChIKeyUMFNLUBEAROQTL-QLKAYGNNSA-N
XLogP1.89
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid (CID 138663022) is (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid is C/C(=N\Nc1nc(F)c(Cl)cc1F)C(=O)O.
What is the InChIKey of (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid?
The InChIKey is UMFNLUBEAROQTL-QLKAYGNNSA-N. The full InChI is InChI=1S/C8H6ClF2N3O2/c1-3(8(15)16)13-14-7-5(10)2-4(9)6(11)12-7/h2H,1H3,(H,12,14)(H,15,16)/b13-3+.
What are the key properties of (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid?
(2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid has a molecular weight of 249.60 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-3,6-difluoro-2-pyridinyl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 138663022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).