3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid

C11H14N4O3 — CID 170339483

IUPAC3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid
SMILESNc1ccc(CC2(C(=O)O)CCCNC2=O)nn1
InChIInChI=1S/C11H14N4O3/c12-8-3-2-7(14-15-8)6-11(10(17)18)4-1-5-13-9(11)16/h2-3H,1,4-6H2,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyDJVIVWMTWQMGKH-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.42
Rot. Bonds3

About 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid

3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid (PubChem CID 170339483) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid
PubChem CID170339483
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid
SMILESNc1ccc(CC2(C(=O)O)CCCNC2=O)nn1
InChIInChI=1S/C11H14N4O3/c12-8-3-2-7(14-15-8)6-11(10(17)18)4-1-5-13-9(11)16/h2-3H,1,4-6H2,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyDJVIVWMTWQMGKH-UHFFFAOYSA-N
XLogP-0.42
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid?
The IUPAC name of 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid (CID 170339483) is 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid is Nc1ccc(CC2(C(=O)O)CCCNC2=O)nn1.
What is the InChIKey of 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid?
The InChIKey is DJVIVWMTWQMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c12-8-3-2-7(14-15-8)6-11(10(17)18)4-1-5-13-9(11)16/h2-3H,1,4-6H2,(H2,12,15)(H,13,16)(H,17,18).
What are the key properties of 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid?
3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopyridazin-3-yl)methyl]-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 170339483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).