3-ethyl-4-oxophthalazine-1-carboxylic acid

C11H10N2O3 — CID 2388831

IUPAC3-ethyl-4-oxophthalazine-1-carboxylic acid
SMILESCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyFFEQVFZHBLPYNH-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.11
Rot. Bonds2

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

3-ethyl-4-oxophthalazine-1-carboxylic acid (PubChem CID 2388831) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-ethyl-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-oxophthalazine-1-carboxylic acid
PubChem CID2388831
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-ethyl-4-oxophthalazine-1-carboxylic acid
SMILESCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyFFEQVFZHBLPYNH-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
CID 819380
3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
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
Ethyl (3-cyanomethyl-3,4-dihydro-4-oxophthalazin-1-yl)acetate
CID 2821704
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
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699053
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-ethyl-4-oxophthalazine-1-carboxylic acid (CID 2388831) is 3-ethyl-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-ethyl-4-oxophthalazine-1-carboxylic acid is CCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxophthalazine-1-carboxylic acid?
The InChIKey is FFEQVFZHBLPYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-4-oxophthalazine-1-carboxylic acid?
3-ethyl-4-oxophthalazine-1-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2388831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).