methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate

C8H7ClN2O4 — CID 162727368

IUPACmethyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C=O)c1=O
InChIInChI=1S/C8H7ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,4H,3H2,1H3
InChIKeyKIXQQVUJBQNYPA-UHFFFAOYSA-N
MW230.61 g/mol
LogP-0.12
Rot. Bonds3

About methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate

methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate (PubChem CID 162727368) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate
PubChem CID162727368
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Namemethyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C=O)c1=O
InChIInChI=1S/C8H7ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,4H,3H2,1H3
InChIKeyKIXQQVUJBQNYPA-UHFFFAOYSA-N
XLogP-0.12
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate
CID 162728088
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727198
Methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate
CID 162727211
methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate
CID 162727295
Ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate
CID 162727457
Ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate
CID 162727476
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 162727903
Ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
CID 162727969
Methyl 2-[4-chloro-5-(hydroxyiminomethyl)-6-oxopyridazin-1-yl]acetate
CID 162728080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate (CID 162727368) is methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate is COC(=O)Cn1ncc(Cl)c(C=O)c1=O.
What is the InChIKey of methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate?
The InChIKey is KIXQQVUJBQNYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate?
methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate has a molecular weight of 230.61 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 162727368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).