(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C10H12N2O3 — CID 136588917

IUPAC(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C10H12N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h3,6-7H,1,4-5H2,2H3/t6-,7+
InChIKeyPZYPTAJUCRUDLL-KNVOCYPGSA-N
MW208.22 g/mol
LogP-0.75
Rot. Bonds1

About (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 136588917) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID136588917
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C10H12N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h3,6-7H,1,4-5H2,2H3/t6-,7+
InChIKeyPZYPTAJUCRUDLL-KNVOCYPGSA-N
XLogP-0.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 136588917) is (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is PZYPTAJUCRUDLL-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h3,6-7H,1,4-5H2,2H3/t6-,7+.
What are the key properties of (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 208.22 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 136588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).