2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid

C19H22N2O4 — CID 155345654

IUPAC2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
SMILESCN1CC2CN(c3cccc4ccccc34)CC2C1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2.C2H2O4/c1-18-9-14-11-19(12-15(14)10-18)17-8-4-6-13-5-2-3-7-16(13)17;3-1(4)2(5)6/h2-8,14-15H,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyWKOTYKSUGDVNSQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.99
Rot. Bonds1

About 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid

2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid (PubChem CID 155345654) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid.

Molecular Properties

Compound Name2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
PubChem CID155345654
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
SMILESCN1CC2CN(c3cccc4ccccc34)CC2C1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2.C2H2O4/c1-18-9-14-11-19(12-15(14)10-18)17-8-4-6-13-5-2-3-7-16(13)17;3-1(4)2(5)6/h2-8,14-15H,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyWKOTYKSUGDVNSQ-UHFFFAOYSA-N
XLogP1.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.99
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 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The IUPAC name of 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid (CID 155345654) is 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid.
What is the SMILES notation for 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The canonical SMILES for 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid is CN1CC2CN(c3cccc4ccccc34)CC2C1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The InChIKey is WKOTYKSUGDVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2.C2H2O4/c1-18-9-14-11-19(12-15(14)10-18)17-8-4-6-13-5-2-3-7-16(13)17;3-1(4)2(5)6/h2-8,14-15H,9-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid has a molecular weight of 342.39 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid is sourced from PubChem (CID 155345654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).