methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate

C13H11ClN4O3 — CID 110337939

IUPACmethyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C13H11ClN4O3/c1-21-13(20)9-4-2-8(3-5-9)6-15-17-10-7-16-18-12(19)11(10)14/h2-7H,1H3,(H2,17,18,19)/b15-6+
InChIKeyYRMQOHQPHSHERJ-GIDUJCDVSA-N
MW306.71 g/mol
LogP1.66
Rot. Bonds4

About methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate (PubChem CID 110337939) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate
PubChem CID110337939
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Namemethyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C13H11ClN4O3/c1-21-13(20)9-4-2-8(3-5-9)6-15-17-10-7-16-18-12(19)11(10)14/h2-7H,1H3,(H2,17,18,19)/b15-6+
InChIKeyYRMQOHQPHSHERJ-GIDUJCDVSA-N
XLogP1.66
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 2790384
4-[2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 7200267
[4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341005
5-chloro-4-[(2E)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 135689805
5-chloro-4-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509803
5-chloro-4-[(2Z)-2-[(2-chloro-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509828
5-chloro-4-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110338812
5-chloro-4-[(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 135704566
5-chloro-4-[(2Z)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509805
5-chloro-4-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 7745615
methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515
5-chloro-4-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 3476263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate (CID 110337939) is methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate?
The InChIKey is YRMQOHQPHSHERJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-21-13(20)9-4-2-8(3-5-9)6-15-17-10-7-16-18-12(19)11(10)14/h2-7H,1H3,(H2,17,18,19)/b15-6+.
What are the key properties of methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate has a molecular weight of 306.71 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 110337939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).