6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione

C12H13N3O2 — CID 3238441

IUPAC6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12
InChIInChI=1S/C12H13N3O2/c16-11-9-4-3-8(15-5-1-2-6-15)7-10(9)12(17)14-13-11/h3-4,7H,1-2,5-6H2,(H,13,16)(H,14,17)
InChIKeyXSPRIKTXDGPZDW-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.82
Rot. Bonds1

About 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione

6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione (PubChem CID 3238441) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione
PubChem CID3238441
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12
InChIInChI=1S/C12H13N3O2/c16-11-9-4-3-8(15-5-1-2-6-15)7-10(9)12(17)14-13-11/h3-4,7H,1-2,5-6H2,(H,13,16)(H,14,17)
InChIKeyXSPRIKTXDGPZDW-UHFFFAOYSA-N
XLogP0.82
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione (CID 3238441) is 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12.
What is the InChIKey of 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is XSPRIKTXDGPZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-11-9-4-3-8(15-5-1-2-6-15)7-10(9)12(17)14-13-11/h3-4,7H,1-2,5-6H2,(H,13,16)(H,14,17).
What are the key properties of 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione?
6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 231.25 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 3238441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).