2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid

C14H16N2O3 — CID 65248238

IUPAC2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
SMILESCC(C)(CCn1ncc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-14(2,13(18)19)7-8-16-12(17)11-6-4-3-5-10(11)9-15-16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyARTGRGGAEWRMPL-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.90
Rot. Bonds4

About 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid

2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid (PubChem CID 65248238) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
PubChem CID65248238
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
SMILESCC(C)(CCn1ncc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-14(2,13(18)19)7-8-16-12(17)11-6-4-3-5-10(11)9-15-16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyARTGRGGAEWRMPL-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxobutyl)phthalazin-1-one
CID 60724062
5-(1-oxophthalazin-2-yl)pentanoic acid
CID 28971824
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
6-indazol-1-yl-2,2-dimethylhexanoic acid
CID 106714165
2-(5-chloropentyl)phthalazin-1-one
CID 43348317
2-phenacylphthalazin-1-one
CID 60774188
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
CID 167672026
2-[2-(1-oxophthalazin-2-yl)ethoxy]ethyl acetate
CID 10754920
4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid
CID 123594262
2-[2-(2-methylanilino)ethyl]phthalazin-1-one
CID 62562795

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid (CID 65248238) is 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid is CC(C)(CCn1ncc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid?
The InChIKey is ARTGRGGAEWRMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,13(18)19)7-8-16-12(17)11-6-4-3-5-10(11)9-15-16/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid?
2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid is sourced from PubChem (CID 65248238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).