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

C7H8ClN3O3 — CID 102000940

IUPACmethyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(N)c(Cl)c1=O
InChIInChI=1S/C7H8ClN3O3/c1-14-5(12)3-11-7(13)6(8)4(9)2-10-11/h2H,3,9H2,1H3
InChIKeySJAWSSDMCXFLLI-UHFFFAOYSA-N
MW217.61 g/mol
LogP-0.35
Rot. Bonds2

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

methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate (PubChem CID 102000940) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate
PubChem CID102000940
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Namemethyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(N)c(Cl)c1=O
InChIInChI=1S/C7H8ClN3O3/c1-14-5(12)3-11-7(13)6(8)4(9)2-10-11/h2H,3,9H2,1H3
InChIKeySJAWSSDMCXFLLI-UHFFFAOYSA-N
XLogP-0.35
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 2315678
Methyl 2-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)acetate
CID 2317066
Methyl 2-[5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 105913162
Methyl 2-[5-chloro-6-oxo-4-(4,4,4-trifluorobutan-2-ylamino)pyridazin-1-yl]acetate
CID 105940576
Methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate
CID 106215081
Methyl 2-[5-chloro-6-oxo-4-(2,2,3,3-tetrafluoropropylamino)pyridazin-1-yl]acetate
CID 106294074
Methyl 2-[5-chloro-4-(2,2-difluoroethylamino)-6-oxopyridazin-1-yl]acetate
CID 113584964
Methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate
CID 114432328
Methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate
CID 114432336
Methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114433243
Ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate
CID 114433771
Ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114435730

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate (CID 102000940) is methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate is COC(=O)Cn1ncc(N)c(Cl)c1=O.
What is the InChIKey of methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate?
The InChIKey is SJAWSSDMCXFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c1-14-5(12)3-11-7(13)6(8)4(9)2-10-11/h2H,3,9H2,1H3.
What are the key properties of methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate?
methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate has a molecular weight of 217.61 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-5-chloro-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 102000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).