(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C11H9BrClN3O2 — CID 128564387

IUPAC(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(c3ncc(Cl)cc3Br)C[C@H]12
InChIInChI=1S/C11H9BrClN3O2/c12-8-1-5(13)2-14-9(8)16-3-6-7(4-16)11(18)15-10(6)17/h1-2,6-7H,3-4H2,(H,15,17,18)/t6-,7+
InChIKeyWNRZYUADQXAGIO-KNVOCYPGSA-N
MW330.57 g/mol
LogP1.21
Rot. Bonds1

About (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 128564387) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID128564387
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(c3ncc(Cl)cc3Br)C[C@H]12
InChIInChI=1S/C11H9BrClN3O2/c12-8-1-5(13)2-14-9(8)16-3-6-7(4-16)11(18)15-10(6)17/h1-2,6-7H,3-4H2,(H,15,17,18)/t6-,7+
InChIKeyWNRZYUADQXAGIO-KNVOCYPGSA-N
XLogP1.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione with MolForge

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Related Compounds

4-(3-bromo-5-chloro-2-pyridinyl)piperazine-2,6-dione
CID 114837207
1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-amine
CID 114836322
4-(3-bromo-5-chloro-2-pyridinyl)-2,6-dimethylthiomorpholine
CID 114837132
1-(3-bromo-5-chloro-2-pyridinyl)-5-methylpiperidin-3-amine
CID 114836358
1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine
CID 114836339
1-(3-bromo-5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663833
2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 114836392
1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052316
3-bromo-5-chloro-2-(3,3-dimethylpiperidin-1-yl)pyridine
CID 114837131
3-bromo-5-chloro-2-[3-(2-chloroethyl)pyrrolidin-1-yl]pyridine
CID 114838653
1-(3-bromo-5-chloro-2-pyridinyl)-4-(4-chlorophenyl)piperazine
CID 114836681
(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129359487

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 128564387) is (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)[C@@H]2CN(c3ncc(Cl)cc3Br)C[C@H]12.
What is the InChIKey of (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is WNRZYUADQXAGIO-KNVOCYPGSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c12-8-1-5(13)2-14-9(8)16-3-6-7(4-16)11(18)15-10(6)17/h1-2,6-7H,3-4H2,(H,15,17,18)/t6-,7+.
What are the key properties of (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 330.57 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 128564387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).