4,6,6a,7-tetrahydropyrido[2,1-a]isoindole

C12H13N — CID 88898424

IUPAC4,6,6a,7-tetrahydropyrido[2,1-a]isoindole
SMILESC1=CCC2CN3CC=CC=C3C2=C1
InChIInChI=1S/C12H13N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-4,6-7,10H,5,8-9H2
InChIKeyGQKXSHZVSINMLC-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.26
Rot. Bonds

About 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole

4,6,6a,7-tetrahydropyrido[2,1-a]isoindole (PubChem CID 88898424) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name4,6,6a,7-tetrahydropyrido[2,1-a]isoindole
PubChem CID88898424
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name4,6,6a,7-tetrahydropyrido[2,1-a]isoindole
SMILESC1=CCC2CN3CC=CC=C3C2=C1
InChIInChI=1S/C12H13N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-4,6-7,10H,5,8-9H2
InChIKeyGQKXSHZVSINMLC-UHFFFAOYSA-N
XLogP2.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole?
The IUPAC name of 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole (CID 88898424) is 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole.
What is the SMILES notation for 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole?
The canonical SMILES for 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole is C1=CCC2CN3CC=CC=C3C2=C1.
What is the InChIKey of 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole?
The InChIKey is GQKXSHZVSINMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-4,6-7,10H,5,8-9H2.
What are the key properties of 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole?
4,6,6a,7-tetrahydropyrido[2,1-a]isoindole has a molecular weight of 171.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6a,7-tetrahydropyrido[2,1-a]isoindole is sourced from PubChem (CID 88898424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).