2-(7-methyl-1-oxophthalazin-2-yl)acetic acid

C11H10N2O3 — CID 125455649

IUPAC2-(7-methyl-1-oxophthalazin-2-yl)acetic acid
SMILESCc1ccc2cnn(CC(=O)O)c(=O)c2c1
InChIInChI=1S/C11H10N2O3/c1-7-2-3-8-5-12-13(6-10(14)15)11(16)9(8)4-7/h2-5H,6H2,1H3,(H,14,15)
InChIKeyCALDKUCJMLLPRG-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.79
Rot. Bonds2

About 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid

2-(7-methyl-1-oxophthalazin-2-yl)acetic acid (PubChem CID 125455649) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methyl-1-oxophthalazin-2-yl)acetic acid
PubChem CID125455649
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(7-methyl-1-oxophthalazin-2-yl)acetic acid
SMILESCc1ccc2cnn(CC(=O)O)c(=O)c2c1
InChIInChI=1S/C11H10N2O3/c1-7-2-3-8-5-12-13(6-10(14)15)11(16)9(8)4-7/h2-5H,6H2,1H3,(H,14,15)
InChIKeyCALDKUCJMLLPRG-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid?
The IUPAC name of 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid (CID 125455649) is 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid?
The canonical SMILES for 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid is Cc1ccc2cnn(CC(=O)O)c(=O)c2c1.
What is the InChIKey of 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid?
The InChIKey is CALDKUCJMLLPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-2-3-8-5-12-13(6-10(14)15)11(16)9(8)4-7/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid?
2-(7-methyl-1-oxophthalazin-2-yl)acetic acid has a molecular weight of 218.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1-oxophthalazin-2-yl)acetic acid is sourced from PubChem (CID 125455649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).