3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C12H11N3O4 — CID 2363202

IUPAC3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C12H11N3O4/c1-13-9(16)6-15-11(17)8-5-3-2-4-7(8)10(14-15)12(18)19/h2-5H,6H2,1H3,(H,13,16)(H,18,19)
InChIKeyXMTOEKGMPUSKLF-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.16
Rot. Bonds3

About 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2363202) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2363202
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C12H11N3O4/c1-13-9(16)6-15-11(17)8-5-3-2-4-7(8)10(14-15)12(18)19/h2-5H,6H2,1H3,(H,13,16)(H,18,19)
InChIKeyXMTOEKGMPUSKLF-UHFFFAOYSA-N
XLogP-0.16
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2363202) is 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is XMTOEKGMPUSKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-13-9(16)6-15-11(17)8-5-3-2-4-7(8)10(14-15)12(18)19/h2-5H,6H2,1H3,(H,13,16)(H,18,19).
What are the key properties of 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).