(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid

C7H5ClN2O2 — CID 89103821

IUPAC(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)nn1
InChIInChI=1S/C7H5ClN2O2/c8-6-3-1-5(9-10-6)2-4-7(11)12/h1-4H,(H,11,12)/b4-2+
InChIKeyLTMHIUBSZMINAD-DUXPYHPUSA-N
MW184.58 g/mol
LogP1.23
Rot. Bonds2

About (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid

(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid (PubChem CID 89103821) has the molecular formula C7H5ClN2O2 and a molecular weight of 184.58 g/mol. Its IUPAC name is (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid
PubChem CID89103821
Molecular FormulaC7H5ClN2O2
Molecular Weight184.58 g/mol
Exact Mass184.00
IUPAC Name(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)nn1
InChIInChI=1S/C7H5ClN2O2/c8-6-3-1-5(9-10-6)2-4-7(11)12/h1-4H,(H,11,12)/b4-2+
InChIKeyLTMHIUBSZMINAD-DUXPYHPUSA-N
XLogP1.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-chloropyridazin-3-yl)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

3-(6-chloropyridazin-3-yl)prop-2-enal
CID 169459961
3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
CID 173482984
3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
CID 159829853
(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
CID 134562784
3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
CID 54306961
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
CID 158963891
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
CID 82241904
(E)-3-(5-hydroxy-6-methoxy-2-pyridinyl)prop-2-enoic acid
CID 135185445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid (CID 89103821) is (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)nn1.
What is the InChIKey of (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid?
The InChIKey is LTMHIUBSZMINAD-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H5ClN2O2/c8-6-3-1-5(9-10-6)2-4-7(11)12/h1-4H,(H,11,12)/b4-2+.
What are the key properties of (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid?
(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid has a molecular weight of 184.58 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 89103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).