4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one

C13H11Cl2N3O — CID 129267608

IUPAC4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one
SMILESC/N=C/c1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C13H11Cl2N3O/c1-16-6-9-3-2-4-10(5-9)8-18-13(19)12(15)11(14)7-17-18/h2-7H,8H2,1H3/b16-6+
InChIKeyFVTYHFBLFGUNMI-OMCISZLKSA-N
MW296.16 g/mol
LogP2.65
Rot. Bonds3

About 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one

4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 129267608) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one
PubChem CID129267608
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one
SMILESC/N=C/c1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C13H11Cl2N3O/c1-16-6-9-3-2-4-10(5-9)8-18-13(19)12(15)11(14)7-17-18/h2-7H,8H2,1H3/b16-6+
InChIKeyFVTYHFBLFGUNMI-OMCISZLKSA-N
XLogP2.65
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-2-(2,3-dihydro-1H-inden-5-ylmethyl)pyridazin-3-one
CID 113236762
4,5-dichloro-2-(thiophen-3-ylmethyl)pyridazin-3-one
CID 114386429
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4,5-dichloro-2-[(2,5-dimethylphenyl)methyl]pyridazin-3-one
CID 2662480
2-benzyl-5-chloro-4-methylsulfanylpyridazin-3-one
CID 53475520
2-[(2-bromophenyl)methyl]-4,5-dichloropyridazin-3-one
CID 7844651
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
4,5-dichloro-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 2736823
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethylphenyl)acetamide
CID 3647379
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
2-(bromomethyl)-4,5-dichloropyridazin-3-one
CID 4612286

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one (CID 129267608) is 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one is C/N=C/c1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1.
What is the InChIKey of 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is FVTYHFBLFGUNMI-OMCISZLKSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-16-6-9-3-2-4-10(5-9)8-18-13(19)12(15)11(14)7-17-18/h2-7H,8H2,1H3/b16-6+.
What are the key properties of 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 296.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 129267608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).