(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C12H16N4O2 — CID 71193206

IUPAC(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O
InChIInChI=1S/C12H16N4O2/c1-12(2,3)10-7(14-6-15-10)4-8-11(18)13-5-9(17)16-8/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b8-4-
InChIKeyXOHQPTQWPXULMW-YWEYNIOJSA-N
MW248.29 g/mol
LogP0.29
Rot. Bonds1

About (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 71193206) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID71193206
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O
InChIInChI=1S/C12H16N4O2/c1-12(2,3)10-7(14-6-15-10)4-8-11(18)13-5-9(17)16-8/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b8-4-
InChIKeyXOHQPTQWPXULMW-YWEYNIOJSA-N
XLogP0.29
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 71193206) is (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O.
What is the InChIKey of (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is XOHQPTQWPXULMW-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(2,3)10-7(14-6-15-10)4-8-11(18)13-5-9(17)16-8/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b8-4-.
What are the key properties of (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 248.29 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 71193206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).