3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile

C11H13N3O3 — CID 129499996

IUPAC3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
SMILESCCN1C(=O)[C@@H]2CN(C(=O)CC#N)C[C@H]2C1=O
InChIInChI=1S/C11H13N3O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-3,5-6H2,1H3/t7-,8-/m1/s1
InChIKeyUTSVIHGBIXSUIA-HTQZYQBOSA-N
MW235.24 g/mol
LogP-0.64
Rot. Bonds2

About 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile

3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile (PubChem CID 129499996) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
PubChem CID129499996
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
SMILESCCN1C(=O)[C@@H]2CN(C(=O)CC#N)C[C@H]2C1=O
InChIInChI=1S/C11H13N3O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-3,5-6H2,1H3/t7-,8-/m1/s1
InChIKeyUTSVIHGBIXSUIA-HTQZYQBOSA-N
XLogP-0.64
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile (CID 129499996) is 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile is CCN1C(=O)[C@@H]2CN(C(=O)CC#N)C[C@H]2C1=O.
What is the InChIKey of 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile?
The InChIKey is UTSVIHGBIXSUIA-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-3,5-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile?
3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile has a molecular weight of 235.24 g/mol, XLogP of -0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129499996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).