3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C14H18N2O2 — CID 141426775

IUPAC3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(CC2C=CC=CC2)C(=O)N2CCCC12
InChIInChI=1S/C14H18N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5,10-12H,4,6-9H2,(H,15,17)
InChIKeyRAXKAMMQQHMYAA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.00
Rot. Bonds2

About 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 141426775) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID141426775
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(CC2C=CC=CC2)C(=O)N2CCCC12
InChIInChI=1S/C14H18N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5,10-12H,4,6-9H2,(H,15,17)
InChIKeyRAXKAMMQQHMYAA-UHFFFAOYSA-N
XLogP1.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 141426775) is 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1NC(CC2C=CC=CC2)C(=O)N2CCCC12.
What is the InChIKey of 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RAXKAMMQQHMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5,10-12H,4,6-9H2,(H,15,17).
What are the key properties of 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 246.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,4-dien-1-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 141426775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).