[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C19H16N4O6 — CID 7225939

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H16N4O6/c24-15(20-21-17(26)12-6-2-1-3-7-12)11-29-16(25)10-23-19(28)14-9-5-4-8-13(14)18(27)22-23/h1-9H,10-11H2,(H,20,24)(H,21,26)(H,22,27)
InChIKeyUSIRXKPUYFSIAE-UHFFFAOYSA-N
MW396.36 g/mol
LogP-0.31
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 7225939) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID7225939
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H16N4O6/c24-15(20-21-17(26)12-6-2-1-3-7-12)11-29-16(25)10-23-19(28)14-9-5-4-8-13(14)18(27)22-23/h1-9H,10-11H2,(H,20,24)(H,21,26)(H,22,27)
InChIKeyUSIRXKPUYFSIAE-UHFFFAOYSA-N
XLogP-0.31
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 7225939) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is USIRXKPUYFSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c24-15(20-21-17(26)12-6-2-1-3-7-12)11-29-16(25)10-23-19(28)14-9-5-4-8-13(14)18(27)22-23/h1-9H,10-11H2,(H,20,24)(H,21,26)(H,22,27).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 396.36 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 7225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).