2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid

C12H12N2O4 — CID 6497083

IUPAC2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
SMILESCCOc1nn(CC(=O)O)c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O4/c1-2-18-11-8-5-3-4-6-9(8)12(17)14(13-11)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyWIYXUGVXCWDWHI-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.88
Rot. Bonds4

About 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid

2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid (PubChem CID 6497083) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
PubChem CID6497083
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
SMILESCCOc1nn(CC(=O)O)c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O4/c1-2-18-11-8-5-3-4-6-9(8)12(17)14(13-11)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyWIYXUGVXCWDWHI-UHFFFAOYSA-N
XLogP0.88
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 149204642
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate
CID 174399324
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
N'-(2-ethoxypyridine-3-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563774
6-chloro-4-ethoxy-2-propylphthalazin-1-one
CID 59987100
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid?
The IUPAC name of 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid (CID 6497083) is 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid?
The canonical SMILES for 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid is CCOc1nn(CC(=O)O)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid?
The InChIKey is WIYXUGVXCWDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-11-8-5-3-4-6-9(8)12(17)14(13-11)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid?
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid has a molecular weight of 248.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid is sourced from PubChem (CID 6497083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).