2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione

C19H15N3O3 — CID 156656070

IUPAC2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione
SMILESCCc1ccc2c(=O)[nH]nc(CN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C19H15N3O3/c1-2-11-7-8-12-15(9-11)16(20-21-17(12)23)10-22-18(24)13-5-3-4-6-14(13)19(22)25/h3-9H,2,10H2,1H3,(H,21,23)
InChIKeyIMDYTZCOIBOKOD-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.28
Rot. Bonds3

About 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione

2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 156656070) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione
PubChem CID156656070
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione
SMILESCCc1ccc2c(=O)[nH]nc(CN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C19H15N3O3/c1-2-11-7-8-12-15(9-11)16(20-21-17(12)23)10-22-18(24)13-5-3-4-6-14(13)19(22)25/h3-9H,2,10H2,1H3,(H,21,23)
InChIKeyIMDYTZCOIBOKOD-UHFFFAOYSA-N
XLogP2.28
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione (CID 156656070) is 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione is CCc1ccc2c(=O)[nH]nc(CN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is IMDYTZCOIBOKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-11-7-8-12-15(9-11)16(20-21-17(12)23)10-22-18(24)13-5-3-4-6-14(13)19(22)25/h3-9H,2,10H2,1H3,(H,21,23).
What are the key properties of 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 333.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 156656070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).