4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile

C11H15N3O2 — CID 115825026

IUPAC4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
SMILESN#CCCCN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H15N3O2/c12-5-1-2-6-13-8-10(15)14-7-3-4-9(14)11(13)16/h9H,1-4,6-8H2
InChIKeyOEXQBLOPMLJSBE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.12
Rot. Bonds3

About 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile

4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile (PubChem CID 115825026) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
PubChem CID115825026
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
SMILESN#CCCCN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H15N3O2/c12-5-1-2-6-13-8-10(15)14-7-3-4-9(14)11(13)16/h9H,1-4,6-8H2
InChIKeyOEXQBLOPMLJSBE-UHFFFAOYSA-N
XLogP0.12
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
2-[2-(propan-2-ylamino)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940879
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
2-(3-pyrrolidin-2-ylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941101
2-(2-amino-2-cyclopropylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941088
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-[3-(tert-butylamino)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79940209

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile?
The IUPAC name of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile (CID 115825026) is 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile.
What is the SMILES notation for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile?
The canonical SMILES for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile is N#CCCCN1CC(=O)N2CCCC2C1=O.
What is the InChIKey of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile?
The InChIKey is OEXQBLOPMLJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-5-1-2-6-13-8-10(15)14-7-3-4-9(14)11(13)16/h9H,1-4,6-8H2.
What are the key properties of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile?
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile has a molecular weight of 221.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile is sourced from PubChem (CID 115825026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).