(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione

C11H14N2O2 — CID 70296787

IUPAC(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](CC2C=CC=CC2)N1
InChIInChI=1S/C11H14N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,12,15)(H,13,14)/t8?,9-/m0/s1
InChIKeyDRDGKHICMNNVQJ-GKAPJAKFSA-N
MW206.25 g/mol
LogP0.12
Rot. Bonds2

About (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione

(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione (PubChem CID 70296787) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione
PubChem CID70296787
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](CC2C=CC=CC2)N1
InChIInChI=1S/C11H14N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,12,15)(H,13,14)/t8?,9-/m0/s1
InChIKeyDRDGKHICMNNVQJ-GKAPJAKFSA-N
XLogP0.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione (CID 70296787) is (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione is O=C1CNC(=O)[C@H](CC2C=CC=CC2)N1.
What is the InChIKey of (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione?
The InChIKey is DRDGKHICMNNVQJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,12,15)(H,13,14)/t8?,9-/m0/s1.
What are the key properties of (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione?
(3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione has a molecular weight of 206.25 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohexa-2,4-dien-1-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 70296787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).