(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide

C8H9N3O2 — CID 116786515

IUPAC(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C8H9N3O2/c1-2-3-7(12)9-6-4-5-8(13)11-10-6/h2-5H,1H3,(H,11,13)(H,9,10,12)/b3-2+
InChIKeyNXGQQUWXBHISRC-NSCUHMNNSA-N
MW179.18 g/mol
LogP0.28
Rot. Bonds2

About (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide

(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide (PubChem CID 116786515) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide
PubChem CID116786515
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C8H9N3O2/c1-2-3-7(12)9-6-4-5-8(13)11-10-6/h2-5H,1H3,(H,11,13)(H,9,10,12)/b3-2+
InChIKeyNXGQQUWXBHISRC-NSCUHMNNSA-N
XLogP0.28
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide?
The IUPAC name of (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide (CID 116786515) is (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide?
The canonical SMILES for (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide is C/C=C/C(=O)Nc1ccc(=O)[nH]n1.
What is the InChIKey of (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide?
The InChIKey is NXGQQUWXBHISRC-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-3-7(12)9-6-4-5-8(13)11-10-6/h2-5H,1H3,(H,11,13)(H,9,10,12)/b3-2+.
What are the key properties of (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide?
(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide has a molecular weight of 179.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide is sourced from PubChem (CID 116786515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).