ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C13H14N2O3 — CID 655517

IUPACethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-3-18-12(16)8-11-9-6-4-5-7-10(9)13(17)15(2)14-11/h4-7H,3,8H2,1-2H3
InChIKeyMOQFTWAPXKWBLW-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate

ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 655517) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID655517
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-3-18-12(16)8-11-9-6-4-5-7-10(9)13(17)15(2)14-11/h4-7H,3,8H2,1-2H3
InChIKeyMOQFTWAPXKWBLW-UHFFFAOYSA-N
XLogP1.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 655517) is ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CCOC(=O)Cc1nn(C)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is MOQFTWAPXKWBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-12(16)8-11-9-6-4-5-7-10(9)13(17)15(2)14-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 655517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).