5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C13H14N2O2 — CID 155579307

IUPAC5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1ccccc1N1CC2C(=O)NC(=O)C2C1
InChIInChI=1S/C13H14N2O2/c1-8-4-2-3-5-11(8)15-6-9-10(7-15)13(17)14-12(9)16/h2-5,9-10H,6-7H2,1H3,(H,14,16,17)
InChIKeyNCWUOPBCHPRKPN-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.70
Rot. Bonds1

About 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 155579307) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID155579307
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1ccccc1N1CC2C(=O)NC(=O)C2C1
InChIInChI=1S/C13H14N2O2/c1-8-4-2-3-5-11(8)15-6-9-10(7-15)13(17)14-12(9)16/h2-5,9-10H,6-7H2,1H3,(H,14,16,17)
InChIKeyNCWUOPBCHPRKPN-UHFFFAOYSA-N
XLogP0.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 155579307) is 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is Cc1ccccc1N1CC2C(=O)NC(=O)C2C1.
What is the InChIKey of 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is NCWUOPBCHPRKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-2-3-5-11(8)15-6-9-10(7-15)13(17)14-12(9)16/h2-5,9-10H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 230.27 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 155579307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).