4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione

C14H13ClN4O2 — CID 66067447

IUPAC4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C14H13ClN4O2/c1-2-10-14(21)16-11(20)7-19(10)13-9-6-4-3-5-8(9)12(15)17-18-13/h3-6,10H,2,7H2,1H3,(H,16,20,21)
InChIKeyQAXCGZFMPBJLAU-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.52
Rot. Bonds2

About 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione

4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 66067447) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione
PubChem CID66067447
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C14H13ClN4O2/c1-2-10-14(21)16-11(20)7-19(10)13-9-6-4-3-5-8(9)12(15)17-18-13/h3-6,10H,2,7H2,1H3,(H,16,20,21)
InChIKeyQAXCGZFMPBJLAU-UHFFFAOYSA-N
XLogP1.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione
CID 81037837
4-(6-chloro-5-methylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66067833
4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 66068862
5-amino-6-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carboxamide
CID 114406910
4-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)-3-ethylpiperazine-2,6-dione
CID 102762240
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
4-(5-aminoquinolin-8-yl)-3-ethylpiperazine-2,6-dione
CID 66068288
4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
CID 80851228
4-[3-(aminomethyl)pyrazin-2-yl]-3-ethylpiperazine-2,6-dione
CID 66068280
4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 114845051
4-(5-bromopyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66319098
3-ethyl-4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 66068935

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione (CID 66067447) is 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is QAXCGZFMPBJLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-2-10-14(21)16-11(20)7-19(10)13-9-6-4-3-5-8(9)12(15)17-18-13/h3-6,10H,2,7H2,1H3,(H,16,20,21).
What are the key properties of 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione?
4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 304.74 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).