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

C14H16N2O3 — CID 14645870

IUPACbutyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCCCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-10-6-4-5-7-11(10)14(18)16-15-12/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyNJYVOYPWZUQJKT-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.81
Rot. Bonds5

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

butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 14645870) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID14645870
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebutyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCCCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-10-6-4-5-7-11(10)14(18)16-15-12/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyNJYVOYPWZUQJKT-UHFFFAOYSA-N
XLogP1.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
CID 166812528
2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251291
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 9143309
(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789921
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 14645870) is butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is CCCCOC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is NJYVOYPWZUQJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-10-6-4-5-7-11(10)14(18)16-15-12/h4-7H,2-3,8-9H2,1H3,(H,16,18).
What are the key properties of butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 14645870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).