2-pentylpyridazin-3-one

C9H14N2O — CID 69248716

IUPAC2-pentylpyridazin-3-one
SMILESCCCCCn1ncccc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-8-11-9(12)6-5-7-10-11/h5-7H,2-4,8H2,1H3
InChIKeyNUCJXDHZJZNWSH-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.43
Rot. Bonds4

About 2-pentylpyridazin-3-one

2-pentylpyridazin-3-one (PubChem CID 69248716) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-pentylpyridazin-3-one.

Molecular Properties

Compound Name2-pentylpyridazin-3-one
PubChem CID69248716
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-pentylpyridazin-3-one
SMILESCCCCCn1ncccc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-8-11-9(12)6-5-7-10-11/h5-7H,2-4,8H2,1H3
InChIKeyNUCJXDHZJZNWSH-UHFFFAOYSA-N
XLogP1.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentylpyridazin-3-one?
The IUPAC name of 2-pentylpyridazin-3-one (CID 69248716) is 2-pentylpyridazin-3-one.
What is the SMILES notation for 2-pentylpyridazin-3-one?
The canonical SMILES for 2-pentylpyridazin-3-one is CCCCCn1ncccc1=O.
What is the InChIKey of 2-pentylpyridazin-3-one?
The InChIKey is NUCJXDHZJZNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-8-11-9(12)6-5-7-10-11/h5-7H,2-4,8H2,1H3.
What are the key properties of 2-pentylpyridazin-3-one?
2-pentylpyridazin-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylpyridazin-3-one is sourced from PubChem (CID 69248716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).