6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one

C16H16N2O3 — CID 18917134

IUPAC6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one
SMILESCCC#CCN1N=C(c2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H16N2O3/c1-2-3-4-9-18-16(19)8-6-13(17-18)12-5-7-14-15(10-12)21-11-20-14/h5,7,10H,2,6,8-9,11H2,1H3
InChIKeyXBRWYSRWAAZNDN-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.16
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one

6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one (PubChem CID 18917134) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one
PubChem CID18917134
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one
SMILESCCC#CCN1N=C(c2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H16N2O3/c1-2-3-4-9-18-16(19)8-6-13(17-18)12-5-7-14-15(10-12)21-11-20-14/h5,7,10H,2,6,8-9,11H2,1H3
InChIKeyXBRWYSRWAAZNDN-UHFFFAOYSA-N
XLogP2.16
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one (CID 18917134) is 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one is CCC#CCN1N=C(c2ccc3c(c2)OCO3)CCC1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one?
The InChIKey is XBRWYSRWAAZNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-3-4-9-18-16(19)8-6-13(17-18)12-5-7-14-15(10-12)21-11-20-14/h5,7,10H,2,6,8-9,11H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one?
6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one has a molecular weight of 284.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 18917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).