methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C11H10N2O3 — CID 778234

IUPACmethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O3/c1-16-10(14)6-9-7-4-2-3-5-8(7)11(15)13-12-9/h2-5H,6H2,1H3,(H,13,15)
InChIKeyIXLXNBZGLAHSDI-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.64
Rot. Bonds2

About methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 778234) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID778234
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O3/c1-16-10(14)6-9-7-4-2-3-5-8(7)11(15)13-12-9/h2-5H,6H2,1H3,(H,13,15)
InChIKeyIXLXNBZGLAHSDI-UHFFFAOYSA-N
XLogP0.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 348621
4-Phenyl-1-(2H)-phthalazinone
CID 219150
4-Benzyl-1(2H)-phthalazinone
CID 616651
1-Hydroxy-4-methylphthalazine
CID 21103
4-(aminomethyl)phthalazin-1(2H)-one
CID 816623
Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
4-((Dimethylamino)methyl)-1(2H)-phthalazinone
CID 1482313
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524
Methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate
CID 757032
4-Oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 776855
N'-(1-Phenylethylidene)benzohydrazide
CID 9574244
Ethyl (3-cyanomethyl-3,4-dihydro-4-oxophthalazin-1-yl)acetate
CID 2821704

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 778234) is methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is IXLXNBZGLAHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-10(14)6-9-7-4-2-3-5-8(7)11(15)13-12-9/h2-5H,6H2,1H3,(H,13,15).
What are the key properties of methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 218.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 778234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).