4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid

C10H12N4O2 — CID 80507755

IUPAC4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nnccc1C#N
InChIInChI=1S/C10H12N4O2/c1-14(6-2-3-9(15)16)10-8(7-11)4-5-12-13-10/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyKWKXGPRIBNZWFP-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.65
Rot. Bonds5

About 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid

4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid (PubChem CID 80507755) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid
PubChem CID80507755
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nnccc1C#N
InChIInChI=1S/C10H12N4O2/c1-14(6-2-3-9(15)16)10-8(7-11)4-5-12-13-10/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyKWKXGPRIBNZWFP-UHFFFAOYSA-N
XLogP0.65
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid (CID 80507755) is 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1nnccc1C#N.
What is the InChIKey of 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid?
The InChIKey is KWKXGPRIBNZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-14(6-2-3-9(15)16)10-8(7-11)4-5-12-13-10/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid?
4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanopyridazin-3-yl)-methylamino]butanoic acid is sourced from PubChem (CID 80507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).