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

C13H16N4O2 — CID 142908295

IUPAC(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O
InChIInChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5-
InChIKeyPQQGDOXQEXKEDW-UITAMQMPSA-N
MW260.30 g/mol
LogP0.46
Rot. Bonds3

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

(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 142908295) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
PubChem CID142908295
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O
InChIInChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5-
InChIKeyPQQGDOXQEXKEDW-UITAMQMPSA-N
XLogP0.46
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (CID 142908295) is (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O.
What is the InChIKey of (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The InChIKey is PQQGDOXQEXKEDW-UITAMQMPSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5-.
What are the key properties of (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 260.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 142908295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).