6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine

C11H16ClN3O — CID 167240938

IUPAC6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine
SMILESCC/C=C(/OCC)c1nnc(Cl)cc1NC
InChIInChI=1S/C11H16ClN3O/c1-4-6-9(16-5-2)11-8(13-3)7-10(12)14-15-11/h6-7H,4-5H2,1-3H3,(H,13,14)/b9-6+
InChIKeyLXXAUARIUACCPJ-RMKNXTFCSA-N
MW241.72 g/mol
LogP2.96
Rot. Bonds5

About 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine

6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine (PubChem CID 167240938) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine.

Molecular Properties

Compound Name6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine
PubChem CID167240938
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine
SMILESCC/C=C(/OCC)c1nnc(Cl)cc1NC
InChIInChI=1S/C11H16ClN3O/c1-4-6-9(16-5-2)11-8(13-3)7-10(12)14-15-11/h6-7H,4-5H2,1-3H3,(H,13,14)/b9-6+
InChIKeyLXXAUARIUACCPJ-RMKNXTFCSA-N
XLogP2.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine?
The IUPAC name of 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine (CID 167240938) is 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine.
What is the SMILES notation for 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine?
The canonical SMILES for 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine is CC/C=C(/OCC)c1nnc(Cl)cc1NC.
What is the InChIKey of 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine?
The InChIKey is LXXAUARIUACCPJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-4-6-9(16-5-2)11-8(13-3)7-10(12)14-15-11/h6-7H,4-5H2,1-3H3,(H,13,14)/b9-6+.
What are the key properties of 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine?
6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine has a molecular weight of 241.72 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-1-ethoxybut-1-enyl]-N-methylpyridazin-4-amine is sourced from PubChem (CID 167240938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).