3-(1-oxophthalazin-2-yl)propanoic acid

C11H10N2O3 — CID 1093284

IUPAC3-(1-oxophthalazin-2-yl)propanoic acid
SMILESO=C(O)CCn1ncc2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c14-10(15)5-6-13-11(16)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyCNIZVVZEHJBRLJ-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.87
Rot. Bonds3

About 3-(1-oxophthalazin-2-yl)propanoic acid

3-(1-oxophthalazin-2-yl)propanoic acid (PubChem CID 1093284) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(1-oxophthalazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-oxophthalazin-2-yl)propanoic acid
PubChem CID1093284
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(1-oxophthalazin-2-yl)propanoic acid
SMILESO=C(O)CCn1ncc2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c14-10(15)5-6-13-11(16)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyCNIZVVZEHJBRLJ-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxophthalazin-2-yl)propanoic acid?
The IUPAC name of 3-(1-oxophthalazin-2-yl)propanoic acid (CID 1093284) is 3-(1-oxophthalazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-oxophthalazin-2-yl)propanoic acid?
The canonical SMILES for 3-(1-oxophthalazin-2-yl)propanoic acid is O=C(O)CCn1ncc2ccccc2c1=O.
What is the InChIKey of 3-(1-oxophthalazin-2-yl)propanoic acid?
The InChIKey is CNIZVVZEHJBRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10(15)5-6-13-11(16)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 3-(1-oxophthalazin-2-yl)propanoic acid?
3-(1-oxophthalazin-2-yl)propanoic acid has a molecular weight of 218.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxophthalazin-2-yl)propanoic acid is sourced from PubChem (CID 1093284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).