2-(3-methyl-4-oxophthalazin-1-yl)acetic acid

C11H10N2O3 — CID 706524

IUPAC2-(3-methyl-4-oxophthalazin-1-yl)acetic acid
SMILESCn1nc(CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyFJIQQZXHNOTAEI-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.56
Rot. Bonds2

About 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid

2-(3-methyl-4-oxophthalazin-1-yl)acetic acid (PubChem CID 706524) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxophthalazin-1-yl)acetic acid
PubChem CID706524
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(3-methyl-4-oxophthalazin-1-yl)acetic acid
SMILESCn1nc(CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyFJIQQZXHNOTAEI-UHFFFAOYSA-N
XLogP0.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid (CID 706524) is 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid is Cn1nc(CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid?
The InChIKey is FJIQQZXHNOTAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid?
2-(3-methyl-4-oxophthalazin-1-yl)acetic acid has a molecular weight of 218.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxophthalazin-1-yl)acetic acid is sourced from PubChem (CID 706524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).