ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate

C13H14N2O4 — CID 14519538

IUPACethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CO)c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-19-12(17)7-11-9-5-3-4-6-10(9)13(18)15(8-16)14-11/h3-6,16H,2,7-8H2,1H3
InChIKeyQKZQFKKJAHPKCL-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.45
Rot. Bonds4

About ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate (PubChem CID 14519538) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
PubChem CID14519538
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CO)c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-19-12(17)7-11-9-5-3-4-6-10(9)13(18)15(8-16)14-11/h3-6,16H,2,7-8H2,1H3
InChIKeyQKZQFKKJAHPKCL-UHFFFAOYSA-N
XLogP0.45
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate
CID 57481633
4-(aminomethyl)-2-ethylphthalazin-1-one
CID 819195
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate (CID 14519538) is ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CO)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate?
The InChIKey is QKZQFKKJAHPKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-12(17)7-11-9-5-3-4-6-10(9)13(18)15(8-16)14-11/h3-6,16H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate has a molecular weight of 262.26 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 14519538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).