methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate

C8H8ClN3O4 — CID 162727295

IUPACmethyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(/C=N/O)c1=O
InChIInChI=1S/C8H8ClN3O4/c1-16-7(13)4-12-8(14)5(2-11-15)6(9)3-10-12/h2-3,15H,4H2,1H3/b11-2+
InChIKeyOLCHHCFUQJGIMY-BIIKFXOESA-N
MW245.62 g/mol
LogP-0.12
Rot. Bonds3

About methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate

methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate (PubChem CID 162727295) has the molecular formula C8H8ClN3O4 and a molecular weight of 245.62 g/mol. Its IUPAC name is methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate
PubChem CID162727295
Molecular FormulaC8H8ClN3O4
Molecular Weight245.62 g/mol
Exact Mass245.02
IUPAC Namemethyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(/C=N/O)c1=O
InChIInChI=1S/C8H8ClN3O4/c1-16-7(13)4-12-8(14)5(2-11-15)6(9)3-10-12/h2-3,15H,4H2,1H3/b11-2+
InChIKeyOLCHHCFUQJGIMY-BIIKFXOESA-N
XLogP-0.12
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate (CID 162727295) is methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(Cl)c(/C=N/O)c1=O.
What is the InChIKey of methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate?
The InChIKey is OLCHHCFUQJGIMY-BIIKFXOESA-N. The full InChI is InChI=1S/C8H8ClN3O4/c1-16-7(13)4-12-8(14)5(2-11-15)6(9)3-10-12/h2-3,15H,4H2,1H3/b11-2+.
What are the key properties of methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate has a molecular weight of 245.62 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).