4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one

C12H18N2O — CID 67802593

IUPAC4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one
SMILESC=CCc1c(CCCCC)cn[nH]c1=O
InChIInChI=1S/C12H18N2O/c1-3-5-6-8-10-9-13-14-12(15)11(10)7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15)
InChIKeyRRJRDTWEDJITMO-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.23
Rot. Bonds6

About 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one

4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one (PubChem CID 67802593) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one
PubChem CID67802593
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one
SMILESC=CCc1c(CCCCC)cn[nH]c1=O
InChIInChI=1S/C12H18N2O/c1-3-5-6-8-10-9-13-14-12(15)11(10)7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15)
InChIKeyRRJRDTWEDJITMO-UHFFFAOYSA-N
XLogP2.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one?
The IUPAC name of 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one (CID 67802593) is 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one?
The canonical SMILES for 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one is C=CCc1c(CCCCC)cn[nH]c1=O.
What is the InChIKey of 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one?
The InChIKey is RRJRDTWEDJITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-5-6-8-10-9-13-14-12(15)11(10)7-4-2/h4,9H,2-3,5-8H2,1H3,(H,14,15).
What are the key properties of 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one?
4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one has a molecular weight of 206.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5-prop-2-enyl-1H-pyridazin-6-one is sourced from PubChem (CID 67802593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).