(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one

C11H17N3O — CID 168979847

IUPAC(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one
SMILES[H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\CCC
InChIInChI=1S/C11H17N3O/c1-4-5-6-8-9(12)10(7(2)3)13-14-11(8)15/h6-7,12H,4-5H2,1-3H3,(H,14,15)/b8-6+,12-9-
InChIKeySKXIHVHEOKLXBJ-OHSOCULHSA-N
MW207.28 g/mol
LogP1.87
Rot. Bonds3

About (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one

(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one (PubChem CID 168979847) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one
PubChem CID168979847
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one
SMILES[H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\CCC
InChIInChI=1S/C11H17N3O/c1-4-5-6-8-9(12)10(7(2)3)13-14-11(8)15/h6-7,12H,4-5H2,1-3H3,(H,14,15)/b8-6+,12-9-
InChIKeySKXIHVHEOKLXBJ-OHSOCULHSA-N
XLogP1.87
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one (CID 168979847) is (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one is [H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\CCC.
What is the InChIKey of (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is SKXIHVHEOKLXBJ-OHSOCULHSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-5-6-8-9(12)10(7(2)3)13-14-11(8)15/h6-7,12H,4-5H2,1-3H3,(H,14,15)/b8-6+,12-9-.
What are the key properties of (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one?
(5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 207.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-butylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 168979847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).