acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

C12H9N3O2S — CID 175553313

IUPACacetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESCC#N.O=C1Nc2cc(-c3cccs3)[nH]c2C1=O
InChIInChI=1S/C10H6N2O2S.C2H3N/c13-9-8-6(12-10(9)14)4-5(11-8)7-2-1-3-15-7;1-2-3/h1-4,11H,(H,12,13,14);1H3
InChIKeyBTYUNGBNJSWKSE-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.41
Rot. Bonds1

About acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (PubChem CID 175553313) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.

Molecular Properties

Compound Nameacetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
PubChem CID175553313
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Nameacetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESCC#N.O=C1Nc2cc(-c3cccs3)[nH]c2C1=O
InChIInChI=1S/C10H6N2O2S.C2H3N/c13-9-8-6(12-10(9)14)4-5(11-8)7-2-1-3-15-7;1-2-3/h1-4,11H,(H,12,13,14);1H3
InChIKeyBTYUNGBNJSWKSE-UHFFFAOYSA-N
XLogP2.41
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The IUPAC name of acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (CID 175553313) is acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.
What is the SMILES notation for acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The canonical SMILES for acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is CC#N.O=C1Nc2cc(-c3cccs3)[nH]c2C1=O.
What is the InChIKey of acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The InChIKey is BTYUNGBNJSWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2S.C2H3N/c13-9-8-6(12-10(9)14)4-5(11-8)7-2-1-3-15-7;1-2-3/h1-4,11H,(H,12,13,14);1H3.
What are the key properties of acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione has a molecular weight of 259.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is sourced from PubChem (CID 175553313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).