ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate

C15H18N2O3 — CID 1139611

IUPACethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11-7-5-6-8-12(11)15(19)17(16-13)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyUFFBQFKCXLTERJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate

ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate (PubChem CID 1139611) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate
PubChem CID1139611
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11-7-5-6-8-12(11)15(19)17(16-13)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyUFFBQFKCXLTERJ-UHFFFAOYSA-N
XLogP2.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate (CID 1139611) is ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate is CCOC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate?
The InChIKey is UFFBQFKCXLTERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11-7-5-6-8-12(11)15(19)17(16-13)10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate?
ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate has a molecular weight of 274.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate is sourced from PubChem (CID 1139611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).