ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate

C12H16N4O2 — CID 133465199

IUPACethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)c1ccc(C#N)nn1
InChIInChI=1S/C12H16N4O2/c1-4-18-12(17)7-9(2)16(3)11-6-5-10(8-13)14-15-11/h5-6,9H,4,7H2,1-3H3
InChIKeyQPAILSKSSBIRMQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.13
Rot. Bonds5

About ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate

ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate (PubChem CID 133465199) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate
PubChem CID133465199
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate
SMILESCCOC(=O)CC(C)N(C)c1ccc(C#N)nn1
InChIInChI=1S/C12H16N4O2/c1-4-18-12(17)7-9(2)16(3)11-6-5-10(8-13)14-15-11/h5-6,9H,4,7H2,1-3H3
InChIKeyQPAILSKSSBIRMQ-UHFFFAOYSA-N
XLogP1.13
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate?
The IUPAC name of ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate (CID 133465199) is ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate?
The canonical SMILES for ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate is CCOC(=O)CC(C)N(C)c1ccc(C#N)nn1.
What is the InChIKey of ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate?
The InChIKey is QPAILSKSSBIRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-18-12(17)7-9(2)16(3)11-6-5-10(8-13)14-15-11/h5-6,9H,4,7H2,1-3H3.
What are the key properties of ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate?
ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate has a molecular weight of 248.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-cyanopyridazin-3-yl)-methylamino]butanoate is sourced from PubChem (CID 133465199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).