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

C10H11N3O3 — CID 121202395

IUPAC3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile
SMILESCN1C(=O)C2CN(C(=O)CC#N)CC2C1=O
InChIInChI=1S/C10H11N3O3/c1-12-9(15)6-4-13(8(14)2-3-11)5-7(6)10(12)16/h6-7H,2,4-5H2,1H3
InChIKeyCKZRWAZFCZFPDL-UHFFFAOYSA-N
MW221.22 g/mol
LogP-1.03
Rot. Bonds1

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

3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile (PubChem CID 121202395) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile
PubChem CID121202395
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile
SMILESCN1C(=O)C2CN(C(=O)CC#N)CC2C1=O
InChIInChI=1S/C10H11N3O3/c1-12-9(15)6-4-13(8(14)2-3-11)5-7(6)10(12)16/h6-7H,2,4-5H2,1H3
InChIKeyCKZRWAZFCZFPDL-UHFFFAOYSA-N
XLogP-1.03
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-1.03
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-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile (CID 121202395) is 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile is CN1C(=O)C2CN(C(=O)CC#N)CC2C1=O.
What is the InChIKey of 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile?
The InChIKey is CKZRWAZFCZFPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-12-9(15)6-4-13(8(14)2-3-11)5-7(6)10(12)16/h6-7H,2,4-5H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile?
3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile has a molecular weight of 221.22 g/mol, XLogP of -1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 121202395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).