3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione

C9H12N6O3 — CID 66069080

IUPAC3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1cnnn1
InChIInChI=1S/C9H12N6O3/c1-2-6-9(18)11-7(16)3-15(6)8(17)4-14-5-10-12-13-14/h5-6H,2-4H2,1H3,(H,11,16,18)
InChIKeyFWDIHNAYRZXXES-UHFFFAOYSA-N
MW252.23 g/mol
LogP-2.06
Rot. Bonds3

About 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione

3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione (PubChem CID 66069080) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione
PubChem CID66069080
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1cnnn1
InChIInChI=1S/C9H12N6O3/c1-2-6-9(18)11-7(16)3-15(6)8(17)4-14-5-10-12-13-14/h5-6H,2-4H2,1H3,(H,11,16,18)
InChIKeyFWDIHNAYRZXXES-UHFFFAOYSA-N
XLogP-2.06
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66069435
1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288109
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66068522
4-[2-(1-aminocyclobutyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 79854148
4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067758
3-ethyl-4-(1-methylimidazole-4-carbonyl)piperazine-2,6-dione
CID 107973136
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
4-[2-(cyclopentylamino)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067412
3-ethyl-4-[3-(2-hydroxyphenyl)propanoyl]piperazine-2,6-dione
CID 66069081

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione (CID 66069080) is 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)Cn1cnnn1.
What is the InChIKey of 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione?
The InChIKey is FWDIHNAYRZXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-2-6-9(18)11-7(16)3-15(6)8(17)4-14-5-10-12-13-14/h5-6H,2-4H2,1H3,(H,11,16,18).
What are the key properties of 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione?
3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione has a molecular weight of 252.23 g/mol, XLogP of -2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione is sourced from PubChem (CID 66069080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).