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

C13H23N3O — CID 168980075

IUPAC(5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\C
InChIInChI=1S/C9H13N3O.C4H10/c1-4-6-7(10)8(5(2)3)11-12-9(6)13;1-4(2)3/h4-5,10H,1-3H3,(H,12,13);4H,1-3H3/b6-4+,10-7-;
InChIKeyWTZDVBCLKRREKU-CSLQMWIISA-N
MW237.35 g/mol
LogP2.76
Rot. Bonds1

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

(5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane (PubChem CID 168980075) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane.

Molecular Properties

Compound Name(5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane
PubChem CID168980075
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\C
InChIInChI=1S/C9H13N3O.C4H10/c1-4-6-7(10)8(5(2)3)11-12-9(6)13;1-4(2)3/h4-5,10H,1-3H3,(H,12,13);4H,1-3H3/b6-4+,10-7-;
InChIKeyWTZDVBCLKRREKU-CSLQMWIISA-N
XLogP2.76
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.76
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'}

Analyze (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane?
The IUPAC name of (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane (CID 168980075) is (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane.
What is the SMILES notation for (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane?
The canonical SMILES for (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane is CC(C)C.[H]/N=C1\C(C(C)C)=NNC(=O)\C1=C\C.
What is the InChIKey of (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane?
The InChIKey is WTZDVBCLKRREKU-CSLQMWIISA-N. The full InChI is InChI=1S/C9H13N3O.C4H10/c1-4-6-7(10)8(5(2)3)11-12-9(6)13;1-4(2)3/h4-5,10H,1-3H3,(H,12,13);4H,1-3H3/b6-4+,10-7-;.
What are the key properties of (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane?
(5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane has a molecular weight of 237.35 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-4-imino-3-propan-2-yl-1H-pyridazin-6-one;2-methylpropane is sourced from PubChem (CID 168980075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).