3-pyridin-2-yl-2H-phthalazine-1,4-dione

C13H9N3O2 — CID 700853

IUPAC3-pyridin-2-yl-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C13H9N3O2/c17-12-9-5-1-2-6-10(9)13(18)16(15-12)11-7-3-4-8-14-11/h1-8H,(H,15,17)
InChIKeyRLXPDPTUQAZKTG-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.07
Rot. Bonds1

About 3-pyridin-2-yl-2H-phthalazine-1,4-dione

3-pyridin-2-yl-2H-phthalazine-1,4-dione (PubChem CID 700853) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-pyridin-2-yl-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-pyridin-2-yl-2H-phthalazine-1,4-dione
PubChem CID700853
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-pyridin-2-yl-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C13H9N3O2/c17-12-9-5-1-2-6-10(9)13(18)16(15-12)11-7-3-4-8-14-11/h1-8H,(H,15,17)
InChIKeyRLXPDPTUQAZKTG-UHFFFAOYSA-N
XLogP1.07
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-2H-phthalazine-1,4-dione?
The IUPAC name of 3-pyridin-2-yl-2H-phthalazine-1,4-dione (CID 700853) is 3-pyridin-2-yl-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-pyridin-2-yl-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-pyridin-2-yl-2H-phthalazine-1,4-dione is O=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of 3-pyridin-2-yl-2H-phthalazine-1,4-dione?
The InChIKey is RLXPDPTUQAZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-12-9-5-1-2-6-10(9)13(18)16(15-12)11-7-3-4-8-14-11/h1-8H,(H,15,17).
What are the key properties of 3-pyridin-2-yl-2H-phthalazine-1,4-dione?
3-pyridin-2-yl-2H-phthalazine-1,4-dione has a molecular weight of 239.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-2H-phthalazine-1,4-dione is sourced from PubChem (CID 700853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).