3a,4-dihydro-1H-isoindole

C8H9N — CID 54009157

IUPAC3a,4-dihydro-1H-isoindole
SMILESC1=CCC2C=NCC2=C1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,6,8H,4-5H2
InChIKeyKRBJEEYHQGBFSR-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.57
Rot. Bonds

About 3a,4-dihydro-1H-isoindole

3a,4-dihydro-1H-isoindole (PubChem CID 54009157) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3a,4-dihydro-1H-isoindole.

Molecular Properties

Compound Name3a,4-dihydro-1H-isoindole
PubChem CID54009157
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3a,4-dihydro-1H-isoindole
SMILESC1=CCC2C=NCC2=C1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,6,8H,4-5H2
InChIKeyKRBJEEYHQGBFSR-UHFFFAOYSA-N
XLogP1.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 54493788
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
3a,6-dihydro-1H-isoindole
CID 57205268
3-Azabicyclo[5.2.2]undeca-1(9),3,5,7-tetraene
CID 57240057
3a,7a-dihydro-3H-indole
CID 57316999
6-methyl-3,3a-dihydro-2H-indole
CID 59447031
3a,4,7,7a-tetrahydro-1H-isoindole
CID 69364730
3,7-dimethyl-3a,7a-dihydro-3H-indole
CID 90874043
3-But-2-enylidene-4-methyl-2,4-dihydropyrrole
CID 90915452
3-methyl-3a,7a-dihydro-3H-indole
CID 90944619
3-ethyl-3a,7a-dihydro-3H-indole
CID 90959910
4-methyl-7,7a-dihydro-1H-isoindole
CID 90969446

Frequently Asked Questions

What is the IUPAC name of 3a,4-dihydro-1H-isoindole?
The IUPAC name of 3a,4-dihydro-1H-isoindole (CID 54009157) is 3a,4-dihydro-1H-isoindole.
What is the SMILES notation for 3a,4-dihydro-1H-isoindole?
The canonical SMILES for 3a,4-dihydro-1H-isoindole is C1=CCC2C=NCC2=C1.
What is the InChIKey of 3a,4-dihydro-1H-isoindole?
The InChIKey is KRBJEEYHQGBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-3,6,8H,4-5H2.
What are the key properties of 3a,4-dihydro-1H-isoindole?
3a,4-dihydro-1H-isoindole has a molecular weight of 119.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dihydro-1H-isoindole is sourced from PubChem (CID 54009157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).