ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate

C12H17N3O4 — CID 54898620

IUPACethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H17N3O4/c1-3-7-15(8-11(17)19-4-2)12(18)9-5-6-10(16)14-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyTWKVAIRPFGDJSU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.19
Rot. Bonds6

About ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate

ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate (PubChem CID 54898620) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate
PubChem CID54898620
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H17N3O4/c1-3-7-15(8-11(17)19-4-2)12(18)9-5-6-10(16)14-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyTWKVAIRPFGDJSU-UHFFFAOYSA-N
XLogP0.19
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate (CID 54898620) is ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate?
The InChIKey is TWKVAIRPFGDJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-7-15(8-11(17)19-4-2)12(18)9-5-6-10(16)14-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate?
ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate has a molecular weight of 267.28 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate is sourced from PubChem (CID 54898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).