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

C12H18ClN3O3 — CID 162727362

IUPACethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CCN(C)C)c1=O
InChIInChI=1S/C12H18ClN3O3/c1-4-19-11(17)8-16-12(18)9(5-6-15(2)3)10(13)7-14-16/h7H,4-6,8H2,1-3H3
InChIKeyCEYDDTXKRXCBIZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP0.56
Rot. Bonds6

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

ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate (PubChem CID 162727362) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate
PubChem CID162727362
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CCN(C)C)c1=O
InChIInChI=1S/C12H18ClN3O3/c1-4-19-11(17)8-16-12(18)9(5-6-15(2)3)10(13)7-14-16/h7H,4-6,8H2,1-3H3
InChIKeyCEYDDTXKRXCBIZ-UHFFFAOYSA-N
XLogP0.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate (CID 162727362) is ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(CCN(C)C)c1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate?
The InChIKey is CEYDDTXKRXCBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-4-19-11(17)8-16-12(18)9(5-6-15(2)3)10(13)7-14-16/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate?
ethyl 2-[4-chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate has a molecular weight of 287.75 g/mol, XLogP of 0.56, 6 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-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).