2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid

C13H17N3O3 — CID 114393922

IUPAC2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N2CCCCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(13(18)19)9-16-12(17)7-11(8-14-16)15-5-3-2-4-6-15/h7-8H,1-6,9H2,(H,18,19)
InChIKeyCUSASNJJZIVTRN-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.87
Rot. Bonds4

About 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid

2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid (PubChem CID 114393922) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
PubChem CID114393922
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N2CCCCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(13(18)19)9-16-12(17)7-11(8-14-16)15-5-3-2-4-6-15/h7-8H,1-6,9H2,(H,18,19)
InChIKeyCUSASNJJZIVTRN-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid (CID 114393922) is 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1ncc(N2CCCCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is CUSASNJJZIVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(13(18)19)9-16-12(17)7-11(8-14-16)15-5-3-2-4-6-15/h7-8H,1-6,9H2,(H,18,19).
What are the key properties of 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid?
2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 114393922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).