2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one

C14H19N3O — CID 70528697

IUPAC2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one
SMILESNCCCCn1nc(C2=CCCC=C2)ccc1=O
InChIInChI=1S/C14H19N3O/c15-10-4-5-11-17-14(18)9-8-13(16-17)12-6-2-1-3-7-12/h2,6-9H,1,3-5,10-11,15H2
InChIKeyULTLIKBNRPGXQP-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one

2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one (PubChem CID 70528697) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one
PubChem CID70528697
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one
SMILESNCCCCn1nc(C2=CCCC=C2)ccc1=O
InChIInChI=1S/C14H19N3O/c15-10-4-5-11-17-14(18)9-8-13(16-17)12-6-2-1-3-7-12/h2,6-9H,1,3-5,10-11,15H2
InChIKeyULTLIKBNRPGXQP-UHFFFAOYSA-N
XLogP1.72
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one?
The IUPAC name of 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one (CID 70528697) is 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one?
The canonical SMILES for 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one is NCCCCn1nc(C2=CCCC=C2)ccc1=O.
What is the InChIKey of 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one?
The InChIKey is ULTLIKBNRPGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-10-4-5-11-17-14(18)9-8-13(16-17)12-6-2-1-3-7-12/h2,6-9H,1,3-5,10-11,15H2.
What are the key properties of 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one?
2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one has a molecular weight of 245.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-6-cyclohexa-1,5-dien-1-ylpyridazin-3-one is sourced from PubChem (CID 70528697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).