3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid

C11H10N2O4 — CID 931527

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
SMILESO=C(O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)5-6-13-11(17)8-4-2-1-3-7(8)10(16)12-13/h1-4H,5-6H2,(H,12,16)(H,14,15)
InChIKeyQAUAVUXZOYSZHE-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.16
Rot. Bonds3

About 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid

3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid (PubChem CID 931527) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
PubChem CID931527
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
SMILESO=C(O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)5-6-13-11(17)8-4-2-1-3-7(8)10(16)12-13/h1-4H,5-6H2,(H,12,16)(H,14,15)
InChIKeyQAUAVUXZOYSZHE-UHFFFAOYSA-N
XLogP0.16
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid (CID 931527) is 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid is O=C(O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid?
The InChIKey is QAUAVUXZOYSZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9(15)5-6-13-11(17)8-4-2-1-3-7(8)10(16)12-13/h1-4H,5-6H2,(H,12,16)(H,14,15).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid?
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid is sourced from PubChem (CID 931527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).