2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate

C19H13N3O5 — CID 7503539

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13N3O5/c23-16-12-6-2-1-5-11(12)15(20-21-16)19(26)27-10-9-22-17(24)13-7-3-4-8-14(13)18(22)25/h1-8H,9-10H2,(H,21,23)
InChIKeyGVRQLGWPGPGUOD-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.38
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7503539) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7503539
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13N3O5/c23-16-12-6-2-1-5-11(12)15(20-21-16)19(26)27-10-9-22-17(24)13-7-3-4-8-14(13)18(22)25/h1-8H,9-10H2,(H,21,23)
InChIKeyGVRQLGWPGPGUOD-UHFFFAOYSA-N
XLogP1.38
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 166279050
2-(1,3-dioxoisoindol-2-yl)ethyl 1H-pyrrole-2-carboxylate
CID 8543795
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione
CID 13199438
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 136579625
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate (CID 7503539) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is GVRQLGWPGPGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c23-16-12-6-2-1-5-11(12)15(20-21-16)19(26)27-10-9-22-17(24)13-7-3-4-8-14(13)18(22)25/h1-8H,9-10H2,(H,21,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 363.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7503539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).