(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid

C13H14ClN3O4 — CID 155871956

IUPAC(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid
SMILESO=C1NC[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@H]12.O=CO
InChIInChI=1S/C12H12ClN3O2.CH2O2/c13-10-3-1-2-9(15-10)12(18)16-5-7-4-14-11(17)8(7)6-16;2-1-3/h1-3,7-8H,4-6H2,(H,14,17);1H,(H,2,3)/t7-,8+;/m1./s1
InChIKeyWKWHKJBYRLGRHI-WLYNEOFISA-N
MW311.73 g/mol
LogP0.25
Rot. Bonds1

About (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid

(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid (PubChem CID 155871956) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid
PubChem CID155871956
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid
SMILESO=C1NC[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@H]12.O=CO
InChIInChI=1S/C12H12ClN3O2.CH2O2/c13-10-3-1-2-9(15-10)12(18)16-5-7-4-14-11(17)8(7)6-16;2-1-3/h1-3,7-8H,4-6H2,(H,14,17);1H,(H,2,3)/t7-,8+;/m1./s1
InChIKeyWKWHKJBYRLGRHI-WLYNEOFISA-N
XLogP0.25
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid?
The IUPAC name of (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid (CID 155871956) is (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid.
What is the SMILES notation for (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid?
The canonical SMILES for (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid is O=C1NC[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@H]12.O=CO.
What is the InChIKey of (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid?
The InChIKey is WKWHKJBYRLGRHI-WLYNEOFISA-N. The full InChI is InChI=1S/C12H12ClN3O2.CH2O2/c13-10-3-1-2-9(15-10)12(18)16-5-7-4-14-11(17)8(7)6-16;2-1-3/h1-3,7-8H,4-6H2,(H,14,17);1H,(H,2,3)/t7-,8+;/m1./s1.
What are the key properties of (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid?
(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid has a molecular weight of 311.73 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid is sourced from PubChem (CID 155871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).