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

C13H10N4O4 — CID 43565121

IUPAC3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#CCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H10N4O4/c14-5-6-15-10(18)7-17-12(19)9-4-2-1-3-8(9)11(16-17)13(20)21/h1-4H,6-7H2,(H,15,18)(H,20,21)
InChIKeyBQHREDGDHUBEIX-UHFFFAOYSA-N
MW286.25 g/mol
LogP-0.27
Rot. Bonds4

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

3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 43565121) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID43565121
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#CCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H10N4O4/c14-5-6-15-10(18)7-17-12(19)9-4-2-1-3-8(9)11(16-17)13(20)21/h1-4H,6-7H2,(H,15,18)(H,20,21)
InChIKeyBQHREDGDHUBEIX-UHFFFAOYSA-N
XLogP-0.27
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
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-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid
CID 7853310
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 43565121) is 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is N#CCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is BQHREDGDHUBEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c14-5-6-15-10(18)7-17-12(19)9-4-2-1-3-8(9)11(16-17)13(20)21/h1-4H,6-7H2,(H,15,18)(H,20,21).
What are the key properties of 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 43565121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).