6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione

C13H14N2O3 — CID 71655605

IUPAC6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESCOc1cccc(CCc2cc(=O)c(=O)[nH][nH]2)c1
InChIInChI=1S/C13H14N2O3/c1-18-11-4-2-3-9(7-11)5-6-10-8-12(16)13(17)15-14-10/h2-4,7-8H,5-6H2,1H3,(H,14,16)(H,15,17)
InChIKeyRPPHASUEWQGCLO-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.86
Rot. Bonds4

About 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione

6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione (PubChem CID 71655605) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione.

Molecular Properties

Compound Name6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
PubChem CID71655605
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESCOc1cccc(CCc2cc(=O)c(=O)[nH][nH]2)c1
InChIInChI=1S/C13H14N2O3/c1-18-11-4-2-3-9(7-11)5-6-10-8-12(16)13(17)15-14-10/h2-4,7-8H,5-6H2,1H3,(H,14,16)(H,15,17)
InChIKeyRPPHASUEWQGCLO-UHFFFAOYSA-N
XLogP0.86
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The IUPAC name of 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione (CID 71655605) is 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione.
What is the SMILES notation for 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The canonical SMILES for 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione is COc1cccc(CCc2cc(=O)c(=O)[nH][nH]2)c1.
What is the InChIKey of 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The InChIKey is RPPHASUEWQGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-11-4-2-3-9(7-11)5-6-10-8-12(16)13(17)15-14-10/h2-4,7-8H,5-6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione has a molecular weight of 246.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxyphenyl)ethyl]-1,2-dihydropyridazine-3,4-dione is sourced from PubChem (CID 71655605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).