(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol

C11H14N2O — CID 45115776

IUPAC(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol
SMILESO[C@H]1C[C@@H]2CNc3ccccc3N2C1
InChIInChI=1S/C11H14N2O/c14-9-5-8-6-12-10-3-1-2-4-11(10)13(8)7-9/h1-4,8-9,12,14H,5-7H2/t8-,9+/m1/s1
InChIKeyZECIZWFKUHNOHM-BDAKNGLRSA-N
MW190.25 g/mol
LogP1.05
Rot. Bonds

About (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol

(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol (PubChem CID 45115776) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol.

Molecular Properties

Compound Name(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol
PubChem CID45115776
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol
SMILESO[C@H]1C[C@@H]2CNc3ccccc3N2C1
InChIInChI=1S/C11H14N2O/c14-9-5-8-6-12-10-3-1-2-4-11(10)13(8)7-9/h1-4,8-9,12,14H,5-7H2/t8-,9+/m1/s1
InChIKeyZECIZWFKUHNOHM-BDAKNGLRSA-N
XLogP1.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol?
The IUPAC name of (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol (CID 45115776) is (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol.
What is the SMILES notation for (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol?
The canonical SMILES for (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol is O[C@H]1C[C@@H]2CNc3ccccc3N2C1.
What is the InChIKey of (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol?
The InChIKey is ZECIZWFKUHNOHM-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14N2O/c14-9-5-8-6-12-10-3-1-2-4-11(10)13(8)7-9/h1-4,8-9,12,14H,5-7H2/t8-,9+/m1/s1.
What are the key properties of (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol?
(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol has a molecular weight of 190.25 g/mol, XLogP of 1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol is sourced from PubChem (CID 45115776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).