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

C12H12N2O3 — CID 14322326

IUPAC2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate
SMILESCC(=O)OCCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-8(15)17-7-6-11-9-4-2-3-5-10(9)12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyQBUBVFVOPRFQIQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.03
Rot. Bonds3

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

2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate (PubChem CID 14322326) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate
PubChem CID14322326
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate
SMILESCC(=O)OCCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-8(15)17-7-6-11-9-4-2-3-5-10(9)12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyQBUBVFVOPRFQIQ-UHFFFAOYSA-N
XLogP1.03
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate?
The IUPAC name of 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate (CID 14322326) is 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate.
What is the SMILES notation for 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate?
The canonical SMILES for 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate is CC(=O)OCCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate?
The InChIKey is QBUBVFVOPRFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(15)17-7-6-11-9-4-2-3-5-10(9)12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate?
2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate has a molecular weight of 232.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate is sourced from PubChem (CID 14322326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).