methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

C13H11F3N2O4 — CID 162731940

IUPACmethyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H11F3N2O4/c1-22-11(20)5-18-12(21)8-3-2-7(13(14,15)16)4-9(8)10(6-19)17-18/h2-4,19H,5-6H2,1H3
InChIKeyDVPOIKYWQHMZIF-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (PubChem CID 162731940) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
PubChem CID162731940
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H11F3N2O4/c1-22-11(20)5-18-12(21)8-3-2-7(13(14,15)16)4-9(8)10(6-19)17-18/h2-4,19H,5-6H2,1H3
InChIKeyDVPOIKYWQHMZIF-UHFFFAOYSA-N
XLogP1.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
CID 166874652
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162364127
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162363988
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
CID 163219127
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 175639241
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]acetic acid
CID 162364096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (CID 162731940) is methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is COC(=O)Cn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The InChIKey is DVPOIKYWQHMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-22-11(20)5-18-12(21)8-3-2-7(13(14,15)16)4-9(8)10(6-19)17-18/h2-4,19H,5-6H2,1H3.
What are the key properties of methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate has a molecular weight of 316.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is sourced from PubChem (CID 162731940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).