2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one

C20H20N2O2 — CID 11461365

IUPAC2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one
SMILESCN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIInChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3
InChIKeyWUJHMDPPANTBTQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.94
Rot. Bonds1

About 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one

2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one (PubChem CID 11461365) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one
PubChem CID11461365
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one
SMILESCN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIInChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3
InChIKeyWUJHMDPPANTBTQ-UHFFFAOYSA-N
XLogP2.94
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one?
The IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one (CID 11461365) is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one?
The canonical SMILES for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one is CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1.
What is the InChIKey of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one?
The InChIKey is WUJHMDPPANTBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one?
2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one has a molecular weight of 320.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one is sourced from PubChem (CID 11461365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).