3-methyl-4-oxophthalazine-5-carboxylic acid

C10H8N2O3 — CID 12955517

IUPAC3-methyl-4-oxophthalazine-5-carboxylic acid
SMILESCn1ncc2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C10H8N2O3/c1-12-9(13)8-6(5-11-12)3-2-4-7(8)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyAYSWYELFRSQAFP-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.63
Rot. Bonds1

About 3-methyl-4-oxophthalazine-5-carboxylic acid

3-methyl-4-oxophthalazine-5-carboxylic acid (PubChem CID 12955517) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-methyl-4-oxophthalazine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxophthalazine-5-carboxylic acid
PubChem CID12955517
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name3-methyl-4-oxophthalazine-5-carboxylic acid
SMILESCn1ncc2cccc(C(=O)O)c2c1=O
InChIInChI=1S/C10H8N2O3/c1-12-9(13)8-6(5-11-12)3-2-4-7(8)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyAYSWYELFRSQAFP-UHFFFAOYSA-N
XLogP0.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 19623309
8-(dipropylcarbamoyl)naphthalene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxophthalazine-5-carboxylic acid?
The IUPAC name of 3-methyl-4-oxophthalazine-5-carboxylic acid (CID 12955517) is 3-methyl-4-oxophthalazine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxophthalazine-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxophthalazine-5-carboxylic acid is Cn1ncc2cccc(C(=O)O)c2c1=O.
What is the InChIKey of 3-methyl-4-oxophthalazine-5-carboxylic acid?
The InChIKey is AYSWYELFRSQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-12-9(13)8-6(5-11-12)3-2-4-7(8)10(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 3-methyl-4-oxophthalazine-5-carboxylic acid?
3-methyl-4-oxophthalazine-5-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxophthalazine-5-carboxylic acid is sourced from PubChem (CID 12955517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).