ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate

C11H16ClN3O3 — CID 162727969

IUPACethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CN(C)C)c1=O
InChIInChI=1S/C11H16ClN3O3/c1-4-18-10(16)7-15-11(17)8(6-14(2)3)9(12)5-13-15/h5H,4,6-7H2,1-3H3
InChIKeyOIDINQJDKGPIRE-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.52
Rot. Bonds5

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

ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate (PubChem CID 162727969) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
PubChem CID162727969
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Nameethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CN(C)C)c1=O
InChIInChI=1S/C11H16ClN3O3/c1-4-18-10(16)7-15-11(17)8(6-14(2)3)9(12)5-13-15/h5H,4,6-7H2,1-3H3
InChIKeyOIDINQJDKGPIRE-UHFFFAOYSA-N
XLogP0.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727588
2-[4-Chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162727131
Ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727180
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727198
methyl 2-[4-chloro-5-[(E)-hydroxyiminomethyl]-6-oxopyridazin-1-yl]acetate
CID 162727295
Ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate
CID 162727362
Methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate
CID 162727368
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-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727641
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 162727903
Ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]propanoate
CID 162727904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate (CID 162727969) is ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(CN(C)C)c1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate?
The InChIKey is OIDINQJDKGPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-4-18-10(16)7-15-11(17)8(6-14(2)3)9(12)5-13-15/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate?
ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate has a molecular weight of 273.72 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).