N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide

C12H17N3O2 — CID 59825248

IUPACN-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H17N3O2/c1-8(16)13-7-6-11-9-4-2-3-5-10(9)12(17)15-14-11/h2-7H2,1H3,(H,13,16)(H,15,17)
InChIKeyIVBVRNYKBKHDMN-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.33
Rot. Bonds3

About N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide

N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide (PubChem CID 59825248) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide
PubChem CID59825248
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H17N3O2/c1-8(16)13-7-6-11-9-4-2-3-5-10(9)12(17)15-14-11/h2-7H2,1H3,(H,13,16)(H,15,17)
InChIKeyIVBVRNYKBKHDMN-UHFFFAOYSA-N
XLogP0.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide (CID 59825248) is N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide is CC(=O)NCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide?
The InChIKey is IVBVRNYKBKHDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(16)13-7-6-11-9-4-2-3-5-10(9)12(17)15-14-11/h2-7H2,1H3,(H,13,16)(H,15,17).
What are the key properties of N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide?
N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide has a molecular weight of 235.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 59825248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).