3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

C8H8Cl2N4O3 — CID 159829853

IUPAC3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESClc1ccc(Cl)nn1.NNC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H2Cl2N2.C4H6N2O3/c5-3-1-2-4(6)8-7-3;5-6-3(7)1-2-4(8)9/h1-2H;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-
InChIKeyNNHZIVCWMBSRET-BTJKTKAUSA-N
MW279.08 g/mol
LogP0.40
Rot. Bonds2

About 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (PubChem CID 159829853) has the molecular formula C8H8Cl2N4O3 and a molecular weight of 279.08 g/mol. Its IUPAC name is 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
PubChem CID159829853
Molecular FormulaC8H8Cl2N4O3
Molecular Weight279.08 g/mol
Exact Mass278.00
IUPAC Name3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESClc1ccc(Cl)nn1.NNC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H2Cl2N2.C4H6N2O3/c5-3-1-2-4(6)8-7-3;5-6-3(7)1-2-4(8)9/h1-2H;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-
InChIKeyNNHZIVCWMBSRET-BTJKTKAUSA-N
XLogP0.40
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid
CID 89103821
6-chloropyridazine-3-carbohydrazide
CID 10080848
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
CID 158963891
dipotassium;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid;sulfonatooxy sulfate
CID 174816978
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6118974
(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid
CID 71670290
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
3-[4-(2-phenylethenyl)phenyl]prop-2-enehydrazide
CID 70432340
(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 92856187
(E)-3-pyridin-4-ylprop-2-enehydrazide
CID 5473676

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The IUPAC name of 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (CID 159829853) is 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The canonical SMILES for 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is Clc1ccc(Cl)nn1.NNC(=O)/C=C\C(=O)O.
What is the InChIKey of 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The InChIKey is NNHZIVCWMBSRET-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H2Cl2N2.C4H6N2O3/c5-3-1-2-4(6)8-7-3;5-6-3(7)1-2-4(8)9/h1-2H;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-.
What are the key properties of 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid has a molecular weight of 279.08 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 159829853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).