3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile

C10H13N3O3 — CID 66067037

IUPAC3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C)C#N
InChIInChI=1S/C10H13N3O3/c1-3-7-9(15)12-8(14)5-13(7)10(16)6(2)4-11/h6-7H,3,5H2,1-2H3,(H,12,14,15)
InChIKeyHTZHTVNMCNPCRC-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.59
Rot. Bonds2

About 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile

3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 66067037) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
PubChem CID66067037
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C)C#N
InChIInChI=1S/C10H13N3O3/c1-3-7-9(15)12-8(14)5-13(7)10(16)6(2)4-11/h6-7H,3,5H2,1-2H3,(H,12,14,15)
InChIKeyHTZHTVNMCNPCRC-UHFFFAOYSA-N
XLogP-0.59
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 66069151
4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66068962
2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77111976
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 106591584

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile (CID 66067037) is 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile is CCC1C(=O)NC(=O)CN1C(=O)C(C)C#N.
What is the InChIKey of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is HTZHTVNMCNPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-3-7-9(15)12-8(14)5-13(7)10(16)6(2)4-11/h6-7H,3,5H2,1-2H3,(H,12,14,15).
What are the key properties of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile?
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 223.23 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 66067037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).