(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione

C12H14N4O2 — CID 135045057

IUPAC(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=c1\[nH]c(=O)/c(=C/c2cnc[nH]2)[nH]c1=O
InChIInChI=1S/C12H14N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h3-7H,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-3-,10-4-
InChIKeyWSMVJCUGOMOMNL-UIYSNZQUSA-N
MW246.27 g/mol
LogP-0.95
Rot. Bonds2

About (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione

(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 135045057) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID135045057
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=c1\[nH]c(=O)/c(=C/c2cnc[nH]2)[nH]c1=O
InChIInChI=1S/C12H14N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h3-7H,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-3-,10-4-
InChIKeyWSMVJCUGOMOMNL-UIYSNZQUSA-N
XLogP-0.95
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione (CID 135045057) is (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione is CC(C)/C=c1\[nH]c(=O)/c(=C/c2cnc[nH]2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is WSMVJCUGOMOMNL-UIYSNZQUSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h3-7H,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-3-,10-4-.
What are the key properties of (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione?
(3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 246.27 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-(1H-imidazol-5-ylmethylidene)-6-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 135045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).