3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid

C15H12N4O4 — CID 7853310

IUPAC3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid
SMILES[H]/N=C(\C)C(C#N)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-19-14(21)10-5-3-2-4-9(10)13(18-19)15(22)23/h2-5,11,17H,7H2,1H3,(H,22,23)/b17-8+
InChIKeyFMFVOSMVJNDEAE-CAOOACKPSA-N
MW312.29 g/mol
LogP0.84
Rot. Bonds5

About 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid

3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 7853310) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid
PubChem CID7853310
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid
SMILES[H]/N=C(\C)C(C#N)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-19-14(21)10-5-3-2-4-9(10)13(18-19)15(22)23/h2-5,11,17H,7H2,1H3,(H,22,23)/b17-8+
InChIKeyFMFVOSMVJNDEAE-CAOOACKPSA-N
XLogP0.84
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
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
3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539274
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid (CID 7853310) is 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid is [H]/N=C(\C)C(C#N)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is FMFVOSMVJNDEAE-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-19-14(21)10-5-3-2-4-9(10)13(18-19)15(22)23/h2-5,11,17H,7H2,1H3,(H,22,23)/b17-8+.
What are the key properties of 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid?
3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-imino-2-oxopentyl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 7853310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).