3-methyl-4-oxophthalazine-1-carboxylic acid

C10H8N2O3 — CID 704992

IUPAC3-methyl-4-oxophthalazine-1-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C10H8N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyZUEDIBGIVDXMLP-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.63
Rot. Bonds1

About 3-methyl-4-oxophthalazine-1-carboxylic acid

3-methyl-4-oxophthalazine-1-carboxylic acid (PubChem CID 704992) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-methyl-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxophthalazine-1-carboxylic acid
PubChem CID704992
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name3-methyl-4-oxophthalazine-1-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C10H8N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyZUEDIBGIVDXMLP-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

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524
Methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate
CID 757032
4-Oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 776855
3-[2-(Azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2086598
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
Ethyl 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 655517
3,4-Dihydro-4-oxo-3-(phenylmethyl)-1-phthalazineacetic acid
CID 793417
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoic acid
CID 942398
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-oxophthalazine-1-carboxylic acid (CID 704992) is 3-methyl-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxophthalazine-1-carboxylic acid is Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ZUEDIBGIVDXMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 3-methyl-4-oxophthalazine-1-carboxylic acid?
3-methyl-4-oxophthalazine-1-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-1-carboxylic acid is sourced from PubChem (CID 704992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).