(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline

C11H14N2 — CID 70282309

IUPAC(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline
SMILESC1=CCC2=NC[C@@H]3CCCN3C2=C1
InChIInChI=1S/C11H14N2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)11/h1-2,6,9H,3-5,7-8H2/t9-/m0/s1
InChIKeyBTVRXQPKPMSZSX-VIFPVBQESA-N
MW174.25 g/mol
LogP1.75
Rot. Bonds

About (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline

(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline (PubChem CID 70282309) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline
PubChem CID70282309
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline
SMILESC1=CCC2=NC[C@@H]3CCCN3C2=C1
InChIInChI=1S/C11H14N2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)11/h1-2,6,9H,3-5,7-8H2/t9-/m0/s1
InChIKeyBTVRXQPKPMSZSX-VIFPVBQESA-N
XLogP1.75
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline?
The IUPAC name of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline (CID 70282309) is (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline?
The canonical SMILES for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline is C1=CCC2=NC[C@@H]3CCCN3C2=C1.
What is the InChIKey of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline?
The InChIKey is BTVRXQPKPMSZSX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)11/h1-2,6,9H,3-5,7-8H2/t9-/m0/s1.
What are the key properties of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline?
(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline has a molecular weight of 174.25 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 70282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).