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

C8H6ClN3O3 — CID 162727211

IUPACmethyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C#N)c1=O
InChIInChI=1S/C8H6ClN3O3/c1-15-7(13)4-12-8(14)5(2-10)6(9)3-11-12/h3H,4H2,1H3
InChIKeyHSDBPBLIONPZFP-UHFFFAOYSA-N
MW227.61 g/mol
LogP-0.06
Rot. Bonds2

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

methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate (PubChem CID 162727211) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate
PubChem CID162727211
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Namemethyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C#N)c1=O
InChIInChI=1S/C8H6ClN3O3/c1-15-7(13)4-12-8(14)5(2-10)6(9)3-11-12/h3H,4H2,1H3
InChIKeyHSDBPBLIONPZFP-UHFFFAOYSA-N
XLogP-0.06
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate (CID 162727211) is methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate is COC(=O)Cn1ncc(Cl)c(C#N)c1=O.
What is the InChIKey of methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate?
The InChIKey is HSDBPBLIONPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c1-15-7(13)4-12-8(14)5(2-10)6(9)3-11-12/h3H,4H2,1H3.
What are the key properties of methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate?
methyl 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetate has a molecular weight of 227.61 g/mol, XLogP of -0.06, 2 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-cyano-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 162727211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).